Full Counting Statistics for Interacting Fermions with Determinantal Quantum Monte Carlo Simulations.

PubMed

Humeniuk, Stephan; Büchler, Hans Peter

2017-12-08

We present a method for computing the full probability distribution function of quadratic observables such as particle number or magnetization for the Fermi-Hubbard model within the framework of determinantal quantum Monte Carlo calculations. Especially in cold atom experiments with single-site resolution, such a full counting statistics can be obtained from repeated projective measurements. We demonstrate that the full counting statistics can provide important information on the size of preformed pairs. Furthermore, we compute the full counting statistics of the staggered magnetization in the repulsive Hubbard model at half filling and find excellent agreement with recent experimental results. We show that current experiments are capable of probing the difference between the Hubbard model and the limiting Heisenberg model.

Competing orders in the Hofstadter t -J model

NASA Astrophysics Data System (ADS)

Tu, Wei-Lin; Schindler, Frank; Neupert, Titus; Poilblanc, Didier

2018-01-01

The Hofstadter model describes noninteracting fermions on a lattice in the presence of an external magnetic field. Motivated by the plethora of solid-state phases emerging from electron interactions, we consider an interacting version of the Hofstadter model, including a Hubbard repulsion U . We investigate this model in the large-U limit corresponding to a t -J Hamiltonian with an external (orbital) magnetic field. By using renormalized mean-field theory supplemented by exact diagonalization calculations of small clusters, we find evidence for competing symmetry-breaking phases, exhibiting (possibly coexisting) charge, bond, and superconducting orders. Topological properties of the states are also investigated, and some of our results are compared to related experiments involving ultracold atoms loaded on optical lattices in the presence of a synthetic gauge field.

Measurement of the Equation of State of the Two-Dimensional Hubbard Model

NASA Astrophysics Data System (ADS)

Miller, Luke; Cocchi, Eugenio; Drewes, Jan; Koschorreck, Marco; Pertot, Daniel; Brennecke, Ferdinand; Koehl, Michael

2016-05-01

The subtle interplay between kinetic energy, interactions and dimensionality challenges our comprehension of strongly-correlated physics observed, for example, in the solid state. In this quest, the Hubbard model has emerged as a conceptually simple, yet rich model describing such physics. Here we present an experimental determination of the equation of state of the repulsive two-dimensional Hubbard model over a broad range of interactions, 0 <= U / t <= 20 , and temperatures, down to kB T / t = 0 . 63(2) using high-resolution imaging of ultracold fermionic atoms in optical lattices. We show density profiles, compressibilities and double occupancies over the whole doping range, and hence our results constitute benchmarks for state-of-the-art theoretical approaches.

Constructive methods for the ground-state energy of fully interacting fermion gases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aguilera Navarro, V.C.; Baker G.A. Jr.; Benofy, L.P.

1987-11-01

A perturbation scheme based not on the ideal gas but on a system of purely repulsive cores is applied to a typical fully interacting fermion gas. This is ''neutron matter'' interacting via (a) the repulsive ''Bethe homework-problem'' potential, (b) a hard-core--plus--square-well potential, and (c) the Baker-Hind-Kahane modification of the latter, suitable for describing a more accurate two-nucleon potential. Pade extrapolation techniques and generalizations thereof are employed to represent both the density dependence as well as the attractive coupling dependence of the perturbation expansion. Equations of state are constructed and compared with Jastrow--Monte Carlo calculations as well as expectations based onmore » semiempirical mass formulas. Excellent agreement is found with the latter.« less

Cores in Dwarf Galaxies from Fermi Repulsion

NASA Astrophysics Data System (ADS)

Randall, Lisa; Scholtz, Jakub; Unwin, James

2017-05-01

We show that Fermi repulsion can lead to cored density profiles in dwarf galaxies for sub-keV fermionic dark matter. We treat the dark matter as a quasi-degenerate self-gravitating Fermi gas and calculate its density profile assuming hydrostatic equilibrium. We find that suitable dwarf galaxy cores of size ≳130 pc can be achieved for fermion dark matter with mass in the range of 70-400 eV. While in conventional dark matter scenarios such sub-keV thermal dark matter would be excluded by free streaming bounds, the constraints are ameliorated in models with dark matter at a lower temperature than conventional thermal scenarios, such as the Flooded Dark Matter model that we have previously considered. Modifying the arguments of Tremaine and Gunn, we derive a conservative lower bound on the mass of fermionic dark matter of 70 eV and a stronger lower bound from Lymanα clouds of about 470 eV, leading to slightly smaller cores than have been observed. We comment on this result and how the tension is relaxed in dark matter scenarios with non-thermal momentum distributions.

Infinite variance in fermion quantum Monte Carlo calculations.

PubMed

Shi, Hao; Zhang, Shiwei

2016-03-01

For important classes of many-fermion problems, quantum Monte Carlo (QMC) methods allow exact calculations of ground-state and finite-temperature properties without the sign problem. The list spans condensed matter, nuclear physics, and high-energy physics, including the half-filled repulsive Hubbard model, the spin-balanced atomic Fermi gas, and lattice quantum chromodynamics calculations at zero density with Wilson Fermions, and is growing rapidly as a number of problems have been discovered recently to be free of the sign problem. In these situations, QMC calculations are relied on to provide definitive answers. Their results are instrumental to our ability to understand and compute properties in fundamental models important to multiple subareas in quantum physics. It is shown, however, that the most commonly employed algorithms in such situations have an infinite variance problem. A diverging variance causes the estimated Monte Carlo statistical error bar to be incorrect, which can render the results of the calculation unreliable or meaningless. We discuss how to identify the infinite variance problem. An approach is then proposed to solve the problem. The solution does not require major modifications to standard algorithms, adding a "bridge link" to the imaginary-time path integral. The general idea is applicable to a variety of situations where the infinite variance problem may be present. Illustrative results are presented for the ground state of the Hubbard model at half-filling.

Quantum Gas Microscope for Fermionic Atoms

NASA Astrophysics Data System (ADS)

Okan, Melih; Cheuk, Lawrence; Nichols, Matthew; Lawrence, Katherine; Zhang, Hao; Zwierlein, Martin

2016-05-01

Strongly interacting fermions define the properties of complex matter throughout nature, from atomic nuclei and modern solid state materials to neutron stars. Ultracold atomic Fermi gases have emerged as a pristine platform for the study of many-fermion systems. In this poster we demonstrate the realization of a quantum gas microscope for fermionic 40 K atoms trapped in an optical lattice and the recent experiments which allows one to probe strongly correlated fermions at the single atom level. We combine 3D Raman sideband cooling with high- resolution optics to simultaneously cool and image individual atoms with single lattice site resolution at a detection fidelity above 95%. The imaging process leaves the atoms predominantly in the 3D motional ground state of their respective lattice sites, inviting the implementation of a Maxwell's demon to assemble low-entropy many-body states. Single-site resolved imaging of fermions enables the direct observation of magnetic order, time resolved measurements of the spread of particle correlations, and the detection of many-fermion entanglement. NSF, AFOSR-PECASE, AFOSR-MURI on Exotic Phases of Matter, ARO-MURI on Atomtronics, ONR, a Grant from the Army Research Office with funding from the DARPA OLE program, and the David and Lucile Packard Foundation.

Analytical and numerical studies of Bose-Fermi mixtures in a one-dimensional harmonic trap

NASA Astrophysics Data System (ADS)

Dehkharghani, A. S.; Bellotti, F. F.; Zinner, N. T.

2017-07-01

In this paper we study a mixed system of bosons and fermions with up to six particles in total. All particles are assumed to have the same mass. The two-body interactions are repulsive and are assumed to have equal strength in both the Bose-Bose and the Fermi-Boson channels. The particles are confined externally by a harmonic oscillator one-body potential. For the case of four particles, two identical fermions and two identical bosons, we focus on the strongly interacting regime and analyze the system using both an analytical approach and density matrix renormalization group calculations using a discrete version of the underlying continuum Hamiltonian. This provides us with insight into both the ground state and the manifold of excited states that are almost degenerate for large interaction strength. Our results show great variation in the density profiles for bosons and fermions in different states for strongly interacting mixtures. By moving to slightly larger systems, we find that the ground state of balanced mixtures of four to six particles tends to separate bosons and fermions for strong (repulsive) interactions. On the other hand, in imbalanced Bose-Fermi mixtures we find pronounced odd-even effects in systems of five particles. These few-body results suggest that question of phase separation in one-dimensional confined mixtures are very sensitive to system composition, both for the ground state and the excited states.

Solution to the sign problem in a frustrated quantum impurity model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hann, Connor T., E-mail: connor.hann@yale.edu; Huffman, Emilie; Chandrasekharan, Shailesh

2017-01-15

In this work we solve the sign problem of a frustrated quantum impurity model consisting of three quantum spin-half chains interacting through an anti-ferromagnetic Heisenberg interaction at one end. We first map the model into a repulsive Hubbard model of spin-half fermions hopping on three independent one dimensional chains that interact through a triangular hopping at one end. We then convert the fermion model into an inhomogeneous one dimensional model and express the partition function as a weighted sum over fermion worldline configurations. By imposing a pairing of fermion worldlines in half the space we show that all negative weightmore » configurations can be eliminated. This pairing naturally leads to the original frustrated quantum spin model at half filling and thus solves its sign problem.« less

Quantum walks of interacting fermions on a cycle graph

PubMed Central

Melnikov, Alexey A.; Fedichkin, Leonid E.

2016-01-01

Quantum walks have been employed widely to develop new tools for quantum information processing recently. A natural quantum walk dynamics of interacting particles can be used to implement efficiently the universal quantum computation. In this work quantum walks of electrons on a graph are studied. The graph is composed of semiconductor quantum dots arranged in a circle. Electrons can tunnel between adjacent dots and interact via Coulomb repulsion, which leads to entanglement. Fermionic entanglement dynamics is obtained and evaluated. PMID:27681057

Bose gases near resonance: Renormalized interactions in a condensate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Fei, E-mail: feizhou@phas.ubc.ca; Mashayekhi, Mohammad S.

2013-01-15

Bose gases at large scattering lengths or beyond the usual dilute limit for a long time have been one of the most challenging problems in many-body physics. In this article, we investigate the fundamental properties of a near-resonance Bose gas and illustrate that three-dimensional Bose gases become nearly fermionized near resonance when the chemical potential as a function of scattering lengths reaches a maximum and the atomic condensates lose metastability. The instability and accompanying maximum are shown to be a precursor of the sign change of g{sub 2}, the renormalized two-body interaction between condensed atoms. g{sub 2} changes from effectivelymore » repulsive to attractive when approaching resonance from the molecular side, even though the scattering length is still positive. This occurs when dimers, under the influence of condensates, emerge at zero energy in the atomic gases at a finite positive scattering length. We carry out our studies of Bose gases via applying a self-consistent renormalization group equation which is further subject to a boundary condition. We also comment on the relation between the approach here and the diagrammatic calculation in an early article [D. Borzov, M.S. Mashayekhi, S. Zhang, J.-L. Song, F. Zhou, Phys. Rev. A 85 (2012) 023620]. - Highlights: Black-Right-Pointing-Pointer A Bose gas becomes nearly fermionized when its chemical potential approaches a maximum near resonance. Black-Right-Pointing-Pointer At the maximum, an onset instability sets in at a positive scattering length. Black-Right-Pointing-Pointer Condensates strongly influence the renormalization flow of few-body running coupling constants. Black-Right-Pointing-Pointer The effective two-body interaction constant changes its sign at a positive scattering length.« less

How Kondo-holes create intense nanoscale heavy-fermion hybridization disorder

PubMed Central

Hamidian, Mohammad H.; Schmidt, Andrew R.; Firmo, Inês A.; Allan, Milan P.; Bradley, Phelim; Garrett, Jim D.; Williams, Travis J.; Luke, Graeme M.; Dubi, Yonatan; Balatsky, Alexander V.; Davis, J. C.

2011-01-01

Replacing a magnetic atom by a spinless atom in a heavy-fermion compound generates a quantum state often referred to as a “Kondo-hole”. No experimental imaging has been achieved of the atomic-scale electronic structure of a Kondo-hole, or of their destructive impact [Lawrence JM, et al. (1996) Phys Rev B 53:12559–12562] [Bauer ED, et al. (2011) Proc Natl Acad Sci. 108:6857–6861] on the hybridization process between conduction and localized electrons which generates the heavy-fermion state. Here we report visualization of the electronic structure at Kondo-holes created by substituting spinless thorium atoms for magnetic uranium atoms in the heavy-fermion system URu2Si2. At each thorium atom, an electronic bound state is observed. Moreover, surrounding each thorium atom we find the unusual modulations of hybridization strength recently predicted to occur at Kondo-holes [Figgins J, Morr DK (2011) Phys Rev Lett 107:066401]. Then, by introducing the “hybridization gapmap” technique to heavy-fermion studies, we discover intense nanoscale heterogeneity of hybridization due to a combination of the randomness of Kondo-hole sites and the long-range nature of the hybridization oscillations. These observations provide direct insight into both the microscopic processes of heavy-fermion forming hybridization and the macroscopic effects of Kondo-hole doping. PMID:22006302

Superfluid and Insulating Phases of Fermion Mixtures in Optical Lattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iskin, M.; Sa de Melo, C. A. R.

2007-08-24

The ground state phase diagram of fermion mixtures in optical lattices is analyzed as a function of interaction strength, fermion filling factor, and tunneling parameters. In addition to standard superfluid, phase-separated or coexisting superfluid-excess-fermion phases found in homogeneous or harmonically trapped systems, fermions in optical lattices have several insulating phases, including a molecular Bose-Mott insulator (BMI), a Fermi-Pauli (band) insulator (FPI), a phase-separated BMI-FPI mixture or a Bose-Fermi checkerboard (BFC). The molecular BMI phase is the fermion mixture counterpart of the atomic BMI found in atomic Bose systems, the BFC or BMI-FPI phases exist in Bose-Fermi mixtures, and lastly themore » FPI phase is particular to the Fermi nature of the constituent atoms of the mixture.« less

Three-body effects in Casimir-Polder repulsion

NASA Astrophysics Data System (ADS)

Milton, Kimball A.; Abalo, E. K.; Parashar, Prachi; Pourtolami, Nima; Brevik, Iver; Ellingsen, Simen Å.; Buhmann, Stefan Yoshi; Scheel, Stefan

2015-04-01

In this paper we study an archetypical scenario in which repulsive Casimir-Polder forces between an atom or molecule and two macroscopic bodies can be achieved. This is an extension of previous studies of the interaction between a polarizable atom and a wedge, in which repulsion occurs if the atom is sufficiently anisotropic and close enough to the symmetry plane of the wedge. A similar repulsion occurs if such an atom passes a thin cylinder or a wire. An obvious extension is to compute the interaction between such an atom and two facing wedges, which includes as a special case the interaction of an atom with a conducting screen possessing a slit, or between two parallel wires. To this end we further extend the electromagnetic multiple-scattering formalism for three-body interactions. To test this machinery we reinvestigate the interaction of a polarizable atom between two parallel conducting plates. In that case, three-body effects are shown to be small and are dominated by three- and four-scattering terms. The atom-wedge calculation is illustrated by an analogous scalar situation, described in the Appendix. The wedge-wedge-atom geometry is difficult to analyze because this is a scale-free problem. However, it is not so hard to investigate the three-body corrections to the interaction between an anisotropic atom or nanoparticle and a pair of parallel conducting cylinders and show that the three-body effects are very small and do not affect the Casimir-Polder repulsion at large distances between the cylinders. Finally, we consider whether such highly anisotropic atoms needed for repulsion are practically realizable. Since this appears rather difficult to accomplish, it may be more feasible to observe such effects with highly anisotropic nanoparticles.

Surmounting the sign problem in nonrelativistic calculations: A case study with mass-imbalanced fermions

NASA Astrophysics Data System (ADS)

Rammelmüller, Lukas; Porter, William J.; Drut, Joaquín E.; Braun, Jens

2017-11-01

The calculation of the ground state and thermodynamics of mass-imbalanced Fermi systems is a challenging many-body problem. Even in one spatial dimension, analytic solutions are limited to special configurations and numerical progress with standard Monte Carlo approaches is hindered by the sign problem. The focus of the present work is on the further development of methods to study imbalanced systems in a fully nonperturbative fashion. We report our calculations of the ground-state energy of mass-imbalanced fermions using two different approaches which are also very popular in the context of the theory of the strong interaction (quantum chromodynamics, QCD): (a) the hybrid Monte Carlo algorithm with imaginary mass imbalance, followed by an analytic continuation to the real axis; and (b) the complex Langevin algorithm. We cover a range of on-site interaction strengths that includes strongly attractive as well as strongly repulsive cases which we verify with nonperturbative renormalization group methods and perturbation theory. Our findings indicate that, for strong repulsive couplings, the energy starts to flatten out, implying interesting consequences for short-range and high-frequency correlation functions. Overall, our results clearly indicate that the complex Langevin approach is very versatile and works very well for imbalanced Fermi gases with both attractive and repulsive interactions.

Effect of boson on-site repulsion on the superfluidity in the boson-fermion-Hubbard model

NASA Astrophysics Data System (ADS)

Sajna, A. S.; Micnas, R.

2018-03-01

We analyze the finite-temperature phase diagram of the boson-fermion-Hubbard model with Feshbach converting interaction, using the coherent-state path-integral method. We show that depending on the position of the bosonic band, this type of interaction, even if weak, can drive the system into the resonant superfluid phase in the strong bosonic interaction limit. It turns out that this phase can exist for an arbitrary number of fermions (i.e., fermionic concentration between 0 and 2), but with the bosonic particle number very close to an integer value. We point out that the standard time-of-flight method in optical lattice experiments can be an adequate technique to confirm the existence of this resonant phase. Moreover, in the nonresonant regime, the enhancement of the critical temperature of the superfluid phase due to Feshbach interaction is also observed. We account for this interesting phenomena for a hole- or particlelike pairing mechanism depending on the system density and mutual location of the fermionic and bosonic bands.

I.I. Rabi in Atomic, Molecular & Optical Physics Prize Talk: Strongly Interacting Fermi Gases of Atoms and Molecules

NASA Astrophysics Data System (ADS)

Zwierlein, Martin

2017-04-01

Strongly interacting fermions govern physics at all length scales, from nuclear matter to modern electronic materials and neutron stars. The interplay of the Pauli principle with strong interactions can give rise to exotic properties that we do not understand even at a qualitative level. In recent years, ultracold Fermi gases of atoms have emerged as a new type of strongly interacting fermionic matter that can be created and studied in the laboratory with exquisite control. Feshbach resonances allow for unitarity limited interactions, leading to scale invariance, universal thermodynamics and a superfluid phase transition already at 17 Trapped in optical lattices, fermionic atoms realize the Fermi-Hubbard model, believed to capture the essence of cuprate high-temperature superconductors. Here, a microscope allows for single-atom, single-site resolved detection of density and spin correlations, revealing the Pauli hole as well as anti-ferromagnetic and doublon-hole correlations. Novel states of matter are predicted for fermions interacting via long-range dipolar interactions. As an intriguing candidate we created stable fermionic molecules of NaK at ultralow temperatures featuring large dipole moments and second-long spin coherence times. In some of the above examples the experiment outperformed the most advanced computer simulations of many-fermion systems, giving hope for a new level of understanding of strongly interacting fermions.

Computer Simulation of Energy Parameters and Magnetic Effects in Fe-Si-C Ternary Alloys

NASA Astrophysics Data System (ADS)

Ridnyi, Ya. M.; Mirzoev, A. A.; Mirzaev, D. A.

2018-06-01

The paper presents ab initio simulation with the WIEN2k software package of the equilibrium structure and properties of silicon and carbon atoms dissolved in iron with the body-centered cubic crystal system of the lattice. Silicon and carbon atoms manifest a repulsive interaction in the first two nearest neighbors, in the second neighbor the repulsion being stronger than in the first. In the third and next-nearest neighbors a very weak repulsive interaction occurs and tends to zero with increasing distance between atoms. Silicon and carbon dissolution reduces the magnetic moment of iron atoms.

Repulsive Casimir-Polder potential by a negative reflecting surface

NASA Astrophysics Data System (ADS)

Yuan, Qi-Zhang

2015-07-01

We present a scheme to generate an all-range long repulsive Casimir-Polder potential between a perfect negative reflecting surface and a ground-state atom. The repulsive potential is stable and does not decay with time. The Casimir-Polder potential is proportional to z-2 at short atom-surface distances and to z-4 at long atom-surface distances. Because of these advantages, this potential can help in building quantum reflectors, quantum levitating devices, and waveguides for matter waves.

Superfluidity of identical fermions in an optical lattice: Atoms and polar molecules

NASA Astrophysics Data System (ADS)

Fedorov, A. K.; Yudson, V. I.; Shlyapnikov, G. V.

2018-02-01

In this work we discuss the emergence of p-wave superfluids of identical fermions in 2D lattices. The optical lattice potential manifests itself in an interplay between an increase in the density of states on the Fermi surface and the modification of the fermion-fermion interaction (scattering) amplitude. The density of states is enhanced due to an increase of the effective mass of atoms. In deep lattices, for short-range interacting atoms the scattering amplitude is strongly reduced compared to free space due to a small overlap of wavefunctions of fermions sitting in the neighboring lattice sites, which suppresses the p-wave superfluidity. However, we show that for a moderate lattice depth there is still a possibility to create atomic p-wave superfluids with sizable transition temperatures. The situation is drastically different for fermionic polar molecules. Being dressed with a microwave field, they acquire a dipole-dipole attractive tail in the interaction potential. Then, due to a long-range character of the dipole-dipole interaction, the effect of the suppression of the scattering amplitude in 2D lattices is absent. This leads to the emergence of a stable topological px + ipy superfluid of identical microwave-dressed polar molecules.

Singlet vs. triplet interelectronic repulsion in confined atoms

NASA Astrophysics Data System (ADS)

Sarsa, A.; Buendía, E.; Gálvez, F. J.; Katriel, J.

2018-06-01

Hund's multiplicity rule invariably holds for the ground configurations of few-electron atoms as well as those of multi-electron quantum dots. However, the ordering of the corresponding interelectronic repulsions exhibits a reversal in the former but not in the latter system, upon varying the system parameters. Here, we investigate the transition between these two types of behaviour by studying few-electron atoms confined in spherical cavities. "Counter-intuitive" ordering of the interelectronic repulsions is confirmed when the nuclear charge is low enough and the cavity radius is large enough.

Hartree-Fock treatment of Fermi polarons using the Lee-Low-Pine transformation

NASA Astrophysics Data System (ADS)

Kain, Ben; Ling, Hong Y.

2017-09-01

We consider the Fermi polaron problem at zero temperature, where a single impurity interacts with noninteracting host fermions. We approach the problem starting with a Fröhlich-like Hamiltonian where the impurity is described with canonical position and momentum operators. We apply the Lee-Low-Pine (LLP) transformation to change the fermionic Fröhlich Hamiltonian into the fermionic LLP Hamiltonian, which describes a many-body system containing host fermions only. We adapt the self-consistent Hartree-Fock (HF) approach, first proposed by Edwards, to the fermionic LLP Hamiltonian in which a pair of host fermions with momenta k and k' interact with a potential proportional to k .k' . We apply the HF theory, which has the advantage of not restricting the number of particle-hole pairs, to repulsive Fermi polarons in one dimension. When the impurity and host fermion masses are equal our variational ansatz, where HF orbitals are expanded in terms of free-particle states, produces results in excellent agreement with McGuire's exact analytical results based on the Bethe ansatz. This work raises the prospect of using the HF ansatz and its time-dependent generalization as building blocks for developing all-coupling theories for both equilibrium and nonequilibrium Fermi polarons in higher dimensions.

Topological superconductivity in monolayer transition metal dichalcogenides.

PubMed

Hsu, Yi-Ting; Vaezi, Abolhassan; Fischer, Mark H; Kim, Eun-Ah

2017-04-11

Theoretically, it has been known that breaking spin degeneracy and effectively realizing spinless fermions is a promising path to topological superconductors. Yet, topological superconductors are rare to date. Here we propose to realize spinless fermions by splitting the spin degeneracy in momentum space. Specifically, we identify monolayer hole-doped transition metal dichalcogenide (TMD)s as candidates for topological superconductors out of such momentum-space-split spinless fermions. Although electron-doped TMDs have recently been found superconducting, the observed superconductivity is unlikely topological because of the near spin degeneracy. Meanwhile, hole-doped TMDs with momentum-space-split spinless fermions remain unexplored. Employing a renormalization group analysis, we propose that the unusual spin-valley locking in hole-doped TMDs together with repulsive interactions selectively favours two topological superconducting states: interpocket paired state with Chern number 2 and intrapocket paired state with finite pair momentum. A confirmation of our predictions will open up possibilities for manipulating topological superconductors on the device-friendly platform of monolayer TMDs.

Dynamics of Fermionic Impurity in One Dimension

NASA Astrophysics Data System (ADS)

Guan, Huijie; Andrei, Natan

2014-03-01

We study the dynamics of a fermionic impurity propagating in a one dimensional infinite line. The system is described by the Gaudin-Yang Model and is exactly solvable by the Nested Bethe Ansatz. Starting from a generic initial state, we obtain the time evolution of the wavefunction by the Yudson Approach in which we expand the initial state with the Nested Bethe Ansatz solutions. One situation that we are interested in is where, initially, the impurity is embedded in host fermions with a lattice configuration and one remove the periodic potential at time zero. We calculate the density profile and correlation functions at a later time. Another situation is to shoot an impurity into a cloud of fermions and calculate the probability for it to pass through. While the repulsive case has been studied already[1], we extend it to the attractive case and study the role of bound states in the evolution. We are also interested in boson impurity problem, where not only impurity interacts with host particles, all host particles interact with each other.

Repulsion of polarized particles from two-dimensional materials

NASA Astrophysics Data System (ADS)

Rodríguez-Fortuño, Francisco J.; Picardi, Michela F.; Zayats, Anatoly V.

2018-05-01

Repulsion of nanoparticles, molecules, and atoms from surfaces can have important applications in nanomechanical devices, microfluidics, optical manipulation, and atom optics. Here, through the solution of a classical scattering problem, we show that a dipole source oscillating at a frequency ω can experience a robust and strong repulsive force when its near-field interacts with a two-dimensional material. As an example, the case of graphene is considered, showing that a broad bandwidth of repulsion can be obtained at frequencies for which propagation of plasmon modes is allowed 0 <ℏ ω <(5 /3 ) μc , where μc is the chemical potential tunable electrically or by chemical doping.

SU(3) Orbital Kondo Effect with Ultracold Atoms

NASA Astrophysics Data System (ADS)

Nishida, Yusuke

2013-09-01

We propose a simple but novel scheme to realize the Kondo effect with ultracold atoms. Our system consists of a Fermi sea of spinless fermions interacting with an impurity atom of different species which is confined by an isotropic potential. The interspecies attraction can be tuned with an s-wave Feshbach resonance so that the impurity atom and a spinless fermion form a bound dimer that occupies a threefold-degenerate p orbital of the confinement potential. Many-body scatterings of this dimer and surrounding spinless fermions occur with exchanging their angular momenta and thus exhibit the SU(3) orbital Kondo effect. The associated Kondo temperature has a universal leading exponent given by TK∝exp⁡[-π/(3apkF3)] that depends only on an effective p-wave scattering volume ap and a Fermi wave vector kF. We also elucidate a Kondo singlet formation at zero temperature and an anisotropic interdimer interaction mediated by surrounding spinless fermions. The Kondo effect thus realized in ultracold atom experiments may be observed as an increasing atom loss by lowering the temperature or with radio-frequency spectroscopy. Our scheme and its extension to a dense Kondo lattice will be useful to develop new insights into yet unresolved aspects of Kondo physics.

Unconventional States of Matter with Cold Atoms and Dipolar Molecules

DTIC Science & Technology

2014-08-20

ferromagnetic state. For alkaline-earth fermions, the large SU(2N) symmetry greatly enhances quantum spin fluctuations, which give rises to novel...both bosons and fermions, novel quantum magnetism with large spin SU(2N) al- kaline fermions, novel topological states with synthetic gauge fields...presented in Sect. 1.1. The study of novel quantum magnetism with large spin alkaline earth atoms is presented in Sect. 1.2. In Sect. 1.3, we present our

Strongly-correlated crystal-field approach to heavy-fermion compounds and to 3d oxides

NASA Astrophysics Data System (ADS)

Radwanski, Ryszard; Ropka, Zofia

2005-03-01

The description of electronic and magnetic properties of real compounds like LaMnO3, LaCoO3, Na2V3O7, FeO, NdAl2 and ErNi5 as well as heavy-fermion superconductor UPd2Al3 and heavy-fermion metal YbRh2Si2, both zero-temperature ground state properties and thermodynamics, will be presented pointing out the existence of a discrete atomic-like low-energy, in the meV scale, electronic structure. This low-energy many-electron discrete atomic-like electronic structure is governed by very strong electron correlations, predominantly on-site, by the intra-atomic spin-orbit coupling and by details of the local surrounding (crystal-field interactions), but later is modified by inter-site interactions. Our studies indicate that there is the highest time to ``unquench'' the orbital moment in solid state physics in description of 3d-/4f-/5f-atom containing compounds and that heavy-fermion phenomena are of the relativistic origin.

Tan's contact and the phase distribution of repulsive Fermi gases: Insights from quantum chromodynamics noise analyses

NASA Astrophysics Data System (ADS)

Porter, William J.; Drut, Joaquín E.

2017-05-01

Path-integral analyses originally pioneered in the study of the complex-phase problem afflicting lattice calculations of finite-density quantum chromodynamics are generalized to nonrelativistic Fermi gases with repulsive interactions. Using arguments similar to those previously applied to relativistic theories, we show that the analogous problem in nonrelativistic systems manifests itself naturally in Tan's contact as a nontrivial cancellation between terms with varied dependence on extensive thermodynamic quantities. We analyze that case under the assumption of a Gaussian phase distribution, which is supported by our Monte Carlo calculations and perturbative considerations. We further generalize these results to observables other than the contact, as well as to polarized systems and systems with fixed particle number. Our results are quite general in that they apply to repulsive multicomponent fermions, they are independent of dimensionality or trapping potential, and they hold in the ground state as well as at finite temperature.

Grassmann phase space methods for fermions. II. Field theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dalton, B.J., E-mail: bdalton@swin.edu.au; Jeffers, J.; Barnett, S.M.

In both quantum optics and cold atom physics, the behaviour of bosonic photons and atoms is often treated using phase space methods, where mode annihilation and creation operators are represented by c-number phase space variables, with the density operator equivalent to a distribution function of these variables. The anti-commutation rules for fermion annihilation, creation operators suggests the possibility of using anti-commuting Grassmann variables to represent these operators. However, in spite of the seminal work by Cahill and Glauber and a few applications, the use of Grassmann phase space methods in quantum-atom optics to treat fermionic systems is rather rare, thoughmore » fermion coherent states using Grassmann variables are widely used in particle physics. This paper presents a phase space theory for fermion systems based on distribution functionals, which replace the density operator and involve Grassmann fields representing anti-commuting fermion field annihilation, creation operators. It is an extension of a previous phase space theory paper for fermions (Paper I) based on separate modes, in which the density operator is replaced by a distribution function depending on Grassmann phase space variables which represent the mode annihilation and creation operators. This further development of the theory is important for the situation when large numbers of fermions are involved, resulting in too many modes to treat separately. Here Grassmann fields, distribution functionals, functional Fokker–Planck equations and Ito stochastic field equations are involved. Typical applications to a trapped Fermi gas of interacting spin 1/2 fermionic atoms and to multi-component Fermi gases with non-zero range interactions are presented, showing that the Ito stochastic field equations are local in these cases. For the spin 1/2 case we also show how simple solutions can be obtained both for the untrapped case and for an optical lattice trapping potential.« less

Two-component quantum Hall effects in topological flat bands

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeng, Tian-Sheng; Zhu, Wei; Sheng, D. N.

2017-03-27

Here in this paper, we study quantum Hall states for two-component particles (hardcore bosons and fermions) loading in topological lattice models. By tuning the interplay of interspecies and intraspecies interactions, we demonstrate that two-component fractional quantum Hall states emerge at certain fractional filling factors ν = 1/2 for fermions (ν = 2/3 for bosons) in the lowest Chern band, classified by features from ground states including the unique Chern number matrix (inverse of the K matrix), the fractional charge and spin pumpings, and two parallel propagating edge modes. Moreover, we also apply our strategy to two-component fermions at integer fillingmore » factor ν = 2 , where a possible topological Neel antiferromagnetic phase is under intense debate very recently. For the typical π -flux checkerboard lattice, by tuning the onsite Hubbard repulsion, we establish a first-order phase transition directly from a two-component fermionic ν = 2 quantum Hall state at weak interaction to a topologically trivial antiferromagnetic insulator at strong interaction, and therefore exclude the possibility of an intermediate topological phase for our system.« less

Exotic topological density waves in cold atomic Rydberg-dressed fermions

PubMed Central

Li, Xiaopeng; Sarma, S Das

2015-01-01

Versatile controllability of interactions in ultracold atomic and molecular gases has now reached an era where quantum correlations and unconventional many-body phases can be studied with no corresponding analogues in solid-state systems. Recent experiments in Rydberg atomic gases have achieved exquisite control over non-local interactions, allowing novel quantum phases unreachable with the usual local interactions in atomic systems. Here we study Rydberg-dressed atomic fermions in a three-dimensional optical lattice predicting the existence of hitherto unheard-of exotic mixed topological density wave phases. By varying the spatial range of the non-local interaction, we find various chiral density waves with spontaneous time-reversal symmetry breaking, whose quasiparticles form three-dimensional quantum Hall and Weyl semimetal states. Remarkably, certain density waves even exhibit mixed topologies beyond the existing topological classification. Our results suggest gapless fermionic states could exhibit far richer topology than previously expected. PMID:25972134

Fully gapped superconductivity with no sign change in the prototypical heavy-fermion CeCu2Si2.

PubMed

Yamashita, Takuya; Takenaka, Takaaki; Tokiwa, Yoshifumi; Wilcox, Joseph A; Mizukami, Yuta; Terazawa, Daiki; Kasahara, Yuichi; Kittaka, Shunichiro; Sakakibara, Toshiro; Konczykowski, Marcin; Seiro, Silvia; Jeevan, Hirale S; Geibel, Christoph; Putzke, Carsten; Onishi, Takafumi; Ikeda, Hiroaki; Carrington, Antony; Shibauchi, Takasada; Matsuda, Yuji

2017-06-01

In exotic superconductors, including high- T c copper oxides, the interactions mediating electron Cooper pairing are widely considered to have a magnetic rather than a conventional electron-phonon origin. Interest in this exotic pairing was initiated by the 1979 discovery of heavy-fermion superconductivity in CeCu 2 Si 2 , which exhibits strong antiferromagnetic fluctuations. A hallmark of unconventional pairing by anisotropic repulsive interactions is that the superconducting energy gap changes sign as a function of the electron momentum, often leading to nodes where the gap goes to zero. We report low-temperature specific heat, thermal conductivity, and magnetic penetration depth measurements in CeCu 2 Si 2 , demonstrating the absence of gap nodes at any point on the Fermi surface. Moreover, electron irradiation experiments reveal that the superconductivity survives even when the electron mean free path becomes substantially shorter than the superconducting coherence length. This indicates that superconductivity is robust against impurities, implying that there is no sign change in the gap function. These results show that, contrary to long-standing belief, heavy electrons with extremely strong Coulomb repulsions can condense into a fully gapped s-wave superconducting state, which has an on-site attractive pairing interaction.

Localized Magnetic Moments with Tunable Spin Exchange in a Gas of Ultracold Fermions

NASA Astrophysics Data System (ADS)

Riegger, L.; Darkwah Oppong, N.; Höfer, M.; Fernandes, D. R.; Bloch, I.; Fölling, S.

2018-04-01

We report on the experimental realization of a state-dependent lattice for a two-orbital fermionic quantum gas with strong interorbital spin exchange. In our state-dependent lattice, the ground and metastable excited electronic states of 173Yb take the roles of itinerant and localized magnetic moments, respectively. Repulsive on-site interactions in conjunction with the tunnel mobility lead to spin exchange between mobile and localized particles, modeling the coupling term in the well-known Kondo Hamiltonian. In addition, we find that this exchange process can be tuned resonantly by varying the on-site confinement. We attribute this to a resonant coupling to center-of-mass excited bound states of one interorbital scattering channel.

Dynamical Mass Generation.

NASA Astrophysics Data System (ADS)

Mendel Horwitz, Roberto Ruben

1982-03-01

In the framework of the Glashow-Weinberg-Salem model without elementary scalar particles, we show that masses for fermions and intermediate vector bosons can be generated dynamically. The mechanism is the formation of fermion-antifermion pseudoscalar bound states of zero total four momentum, which form a condensate in the physical vacuum. The force responsible for the binding is the short distance part of the net Coulomb force due to photon and Z exchange. Fermions and bosons acquire masses through their interaction with this condensate. The neutrinos remain massless because their righthanded components have no interactions. Also the charge -1/3 quarks remain massless because the repulsive force from the Z exchange dominates over the Coulomb force. To correct this, we propose two possible modifications to the theory. One is to cut off the Z exchange at very small distances, so that all fermions except the neutrinos acquire masses, which are then, purely electromagnetic in origin. The other is to introduce an additional gauge boson that couples to all quarks with a pure vector coupling. To make this vector boson unobservable at usual energies, at least two new fermions must couple to it. The vector boson squared masses receive additive contributions from all the fermion squared masses. The photon remains massless and the masses of the Z and W('(+OR -)) bosons are shown to be related through the Weinberg angle in the conventional way. Assuming only three families of fermions, we obtain estimates for the top quark mass.

Unified Description of Dynamics of a Repulsive Two-Component Fermi Gas

NASA Astrophysics Data System (ADS)

Grochowski, Piotr T.; Karpiuk, Tomasz; Brewczyk, Mirosław; Rzążewski, Kazimierz

2017-11-01

We study a binary spin mixture of a zero-temperature repulsively interacting Li 6 atoms using both the atomic-orbital and density-functional approaches. The gas is initially prepared in a configuration of two magnetic domains and we determine the frequency of the spin-dipole oscillations which are emerging after the repulsive barrier, initially separating the domains, is removed. We find, in agreement with recent experiment [G. Valtolina et al., Nat. Phys. 13, 704 (2017), 10.1038/nphys4108], the occurrence of a ferromagnetic instability in an atomic gas while the interaction strength between different spin states is increased, after which the system becomes ferromagnetic. The ferromagnetic instability is preceded by the softening of the spin-dipole mode.

Self-bound droplets of a dilute magnetic quantum liquid

NASA Astrophysics Data System (ADS)

Schmitt, Matthias; Wenzel, Matthias; Böttcher, Fabian; Ferrier-Barbut, Igor; Pfau, Tilman

2016-11-01

Self-bound many-body systems are formed through a balance of attractive and repulsive forces and occur in many physical scenarios. Liquid droplets are an example of a self-bound system, formed by a balance of the mutual attractive and repulsive forces that derive from different components of the inter-particle potential. It has been suggested that self-bound ensembles of ultracold atoms should exist for atom number densities that are 108 times lower than in a helium droplet, which is formed from a dense quantum liquid. However, such ensembles have been elusive up to now because they require forces other than the usual zero-range contact interaction, which is either attractive or repulsive but never both. On the basis of the recent finding that an unstable bosonic dipolar gas can be stabilized by a repulsive many-body term, it was predicted that three-dimensional self-bound quantum droplets of magnetic atoms should exist. Here we report the observation of such droplets in a trap-free levitation field. We find that this dilute magnetic quantum liquid requires a minimum, critical number of atoms, below which the liquid evaporates into an expanding gas as a result of the quantum pressure of the individual constituents. Consequently, around this critical atom number we observe an interaction-driven phase transition between a gas and a self-bound liquid in the quantum degenerate regime with ultracold atoms. These droplets are the dilute counterpart of strongly correlated self-bound systems such as atomic nuclei and helium droplets.

Self-bound droplets of a dilute magnetic quantum liquid.

PubMed

Schmitt, Matthias; Wenzel, Matthias; Böttcher, Fabian; Ferrier-Barbut, Igor; Pfau, Tilman

2016-11-10

Self-bound many-body systems are formed through a balance of attractive and repulsive forces and occur in many physical scenarios. Liquid droplets are an example of a self-bound system, formed by a balance of the mutual attractive and repulsive forces that derive from different components of the inter-particle potential. It has been suggested that self-bound ensembles of ultracold atoms should exist for atom number densities that are 10 8 times lower than in a helium droplet, which is formed from a dense quantum liquid. However, such ensembles have been elusive up to now because they require forces other than the usual zero-range contact interaction, which is either attractive or repulsive but never both. On the basis of the recent finding that an unstable bosonic dipolar gas can be stabilized by a repulsive many-body term, it was predicted that three-dimensional self-bound quantum droplets of magnetic atoms should exist. Here we report the observation of such droplets in a trap-free levitation field. We find that this dilute magnetic quantum liquid requires a minimum, critical number of atoms, below which the liquid evaporates into an expanding gas as a result of the quantum pressure of the individual constituents. Consequently, around this critical atom number we observe an interaction-driven phase transition between a gas and a self-bound liquid in the quantum degenerate regime with ultracold atoms. These droplets are the dilute counterpart of strongly correlated self-bound systems such as atomic nuclei and helium droplets.

An electronegativity-induced spin repulsion effect.

PubMed

Stirling, Andras; Pasquarello, Alfredo

2005-09-22

We present a spin delocalization effect in radical Si-containing systems, featuring a heteroatom of high electronegativity (such as N, O, or Cl) bonded to the unsaturated Si atom. We find that the higher the electronegativity of the heteroatom, the more the localized spin shifts away from the unsaturated Si atom and the heteroatom toward saturated Si neighbors. We demonstrate that this spin repulsion toward saturated Si atoms is induced by the electronegativity difference between the Si atom and the heteroatoms. We present a simple molecular-orbital-based mechanism which fully explains the structural and electronic effects. We contrast the present spin delocalization mechanism with the classical hyperconjugation in organic chemistry. The most important consequences of this spin redistribution are the electron-spin-resonance activity of the saturated Si neighbors and the enhanced stability of the radical centers. We predict a similar effect for Ge radicals and discuss why organic systems based on carbon do not feature such spin repulsion.

Selfbound quantum droplets

NASA Astrophysics Data System (ADS)

Langen, Tim; Wenzel, Matthias; Schmitt, Matthias; Boettcher, Fabian; Buehner, Carl; Ferrier-Barbut, Igor; Pfau, Tilman

2017-04-01

Self-bound many-body systems are formed through a balance of attractive and repulsive forces and occur in many physical scenarios. Liquid droplets are an example of a self-bound system, formed by a balance of the mutual attractive and repulsive forces that derive from different components of the inter-particle potential. On the basis of the recent finding that an unstable bosonic dipolar gas can be stabilized by a repulsive many-body term, it was predicted that three-dimensional self-bound quantum droplets of magnetic atoms should exist. Here we report on the observation of such droplets using dysprosium atoms, with densities 108 times lower than a helium droplet, in a trap-free levitation field. We find that this dilute magnetic quantum liquid requires a minimum, critical number of atoms, below which the liquid evaporates into an expanding gas as a result of the quantum pressure of the individual constituents. Consequently, around this critical atom number we observe an interaction-driven phase transition between a gas and a self-bound liquid in the quantum degenerate regime with ultracold atoms.

Refined potentials for rare gas atom adsorption on rare gas and alkali-halide surfaces

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Heinbockel, J. H.; Outlaw, R. A.

1985-01-01

The utilization of models of interatomic potential for physical interaction to estimate the long range attractive potential for rare gases and ions is discussed. The long range attractive force is calculated in terms of the atomic dispersion properties. A data base of atomic dispersion parameters for rare gas atoms, alkali ion, and halogen ions is applied to the study of the repulsive core; the procedure for evaluating the repulsive core of ion interactions is described. The interaction of rare gas atoms on ideal rare gas solid and alkali-halide surfaces is analyzed; zero coverage absorption potentials are derived.

Instability of the sliding Luttinger liquid

NASA Astrophysics Data System (ADS)

Fleurov, V.; Kagalovsky, V.; Lerner, I. V.; Yurkevich, I. V.

2018-05-01

We revise a phase diagram for the sliding Luttinger liquid (SLL) of coupled one-dimensional quantum wires packed in two- or three-dimensional arrays in the absence of a magnetic field. We analyse whether physically justifiable (reasonable) inter-wire interactions, i.e. either the screened Coulomb or ‘Coulomb-blockade’ type interactions, stabilise the SLL phase. Calculating the scaling dimensions of the most relevant perturbations (the inter-wire single-particle hybridisation, charge-density wave, and superconducting inter-wire couplings), we find that their combination always destroys the SLL phase for the repulsive intra-wire interaction. However, suppressing the inter-wire tunnelling of repulsive fermions (when the charge-density wave is the only remaining perturbation), one can observe a stability region emerging due to the inter-wire forward scattering interaction.

Theory of a peristaltic pump for fermionic quantum fluids

NASA Astrophysics Data System (ADS)

Romeo, F.; Citro, R.

2018-05-01

Motivated by the recent developments in fermionic cold atoms and in nanostructured systems, we propose the model of a peristaltic quantum pump. Differently from the Thouless paradigm, a peristaltic pump is a quantum device that generates a particle flux as the effect of a sliding finite-size microlattice. A one-dimensional tight-binding Hamiltonian model of this quantum machine is formulated and analyzed within a lattice Green's function formalism on the Keldysh contour. The pump observables, as, e.g., the pumped particles per cycle, are studied as a function of the pumping frequency, the width of the pumping potential, the particles mean free path, and system temperature. The proposed analysis applies to arbitrary peristaltic potentials acting on fermionic quantum fluids confined to one dimension. These confinement conditions can be realized in nanostructured systems or, in a more controllable way, in cold atoms experiments. In view of the validation of the theoretical results, we describe the outcomes of the model considering a fermionic cold atoms system as a paradigmatic example.

Fermion Superfluidity

NASA Technical Reports Server (NTRS)

Strecker, Kevin; Truscott, Andrew; Partridge, Guthrie; Chen, Ying-Cheng

2003-01-01

Dual evaporation gives 50 million fermions at T = 0.1 T(sub F). Demonstrated suppression of interactions by coherent superposition - applicable to atomic clocks. Looking for evidence of Cooper pairing and superfluidity.

Atomic quantum simulation of dynamical gauge fields coupled to fermionic matter: from string breaking to evolution after a quench.

PubMed

Banerjee, D; Dalmonte, M; Müller, M; Rico, E; Stebler, P; Wiese, U-J; Zoller, P

2012-10-26

Using a Fermi-Bose mixture of ultracold atoms in an optical lattice, we construct a quantum simulator for a U(1) gauge theory coupled to fermionic matter. The construction is based on quantum links which realize continuous gauge symmetry with discrete quantum variables. At low energies, quantum link models with staggered fermions emerge from a Hubbard-type model which can be quantum simulated. This allows us to investigate string breaking as well as the real-time evolution after a quench in gauge theories, which are inaccessible to classical simulation methods.

Fully gapped superconductivity with no sign change in the prototypical heavy-fermion CeCu2Si2

PubMed Central

Yamashita, Takuya; Takenaka, Takaaki; Tokiwa, Yoshifumi; Wilcox, Joseph A.; Mizukami, Yuta; Terazawa, Daiki; Kasahara, Yuichi; Kittaka, Shunichiro; Sakakibara, Toshiro; Konczykowski, Marcin; Seiro, Silvia; Jeevan, Hirale S.; Geibel, Christoph; Putzke, Carsten; Onishi, Takafumi; Ikeda, Hiroaki; Carrington, Antony; Shibauchi, Takasada; Matsuda, Yuji

2017-01-01

In exotic superconductors, including high-Tc copper oxides, the interactions mediating electron Cooper pairing are widely considered to have a magnetic rather than a conventional electron-phonon origin. Interest in this exotic pairing was initiated by the 1979 discovery of heavy-fermion superconductivity in CeCu2Si2, which exhibits strong antiferromagnetic fluctuations. A hallmark of unconventional pairing by anisotropic repulsive interactions is that the superconducting energy gap changes sign as a function of the electron momentum, often leading to nodes where the gap goes to zero. We report low-temperature specific heat, thermal conductivity, and magnetic penetration depth measurements in CeCu2Si2, demonstrating the absence of gap nodes at any point on the Fermi surface. Moreover, electron irradiation experiments reveal that the superconductivity survives even when the electron mean free path becomes substantially shorter than the superconducting coherence length. This indicates that superconductivity is robust against impurities, implying that there is no sign change in the gap function. These results show that, contrary to long-standing belief, heavy electrons with extremely strong Coulomb repulsions can condense into a fully gapped s-wave superconducting state, which has an on-site attractive pairing interaction. PMID:28691082

Ground-state phase diagram of the repulsive fermionic t -t' Hubbard model on the square lattice from weak coupling

NASA Astrophysics Data System (ADS)

Šimkovic, Fedor; Liu, Xuan-Wen; Deng, Youjin; Kozik, Evgeny

2016-08-01

We obtain a complete and numerically exact in the weak-coupling limit (U →0 ) ground-state phase diagram of the repulsive fermionic Hubbard model on the square lattice for filling factors 0

Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus.

PubMed

Kong, Xiang-Peng; Shen, Xiaomei; Jang, Joonkyung; Gao, Xingfa

2018-03-01

The electronic and optical properties of black phosphorus (black-P) are significantly modulated by fabricating the edges of this two-dimensional material. Electron lone pairs (ELPs) are ubiquitous in black-P, but their role in creating the edge effects of black-P is poorly understood. Using first-principle calculations, we report ELPs of black-P experience severe Coulomb repulsion and play a central role in creating the edge effects of black-P. We discover the outermost P atoms of the zigzag edges of black-PQDs are free of the Coulomb repulsion, but the P atoms of the armchair edges do experience the Coulomb repulsion. The Coulomb repulsion serves as a new chemical driving force to make electron donor-acceptor bonds with chemical groups bearing vacant orbitals. Our results provide insights into the mechanism responsible for the peculiar edge effects of black-P and highlight the opportunity to use the ELPs of black-P for their damage-free surface functionalization.

Quantum liquids get thin

NASA Astrophysics Data System (ADS)

Ferrier-Barbut, Igor; Pfau, Tilman

2018-01-01

A liquid exists when interactions that attract its constituent particles to each other are counterbalanced by a repulsion acting at higher densities. Other characteristics of liquids are short-range correlations and the existence of surface tension (1). Ultracold atom experiments provide a privileged platform with which to observe exotic states of matter, but the densities are far too low to obtain a conventional liquid because the atoms are too far apart to create repulsive forces arising from the Pauli exclusion principle of the atoms' internal electrons. The observation of quantum liquid droplets in an ultracold mixture of two quantum fluids is now reported on page 301 of this issue by Cabrera et al. (2) and a recent preprint by Semeghini et al. (3). Unlike conventional liquids, these liquids arise from a weak attraction and repulsive many-body correlations in the mixtures.

Creating Spin-One Fermions in the Presence of Artificial Spin-Orbit Fields: Emergent Spinor Physics and Spectroscopic Properties

NASA Astrophysics Data System (ADS)

Kurkcuoglu, Doga Murat; de Melo, C. A. R. Sá

2018-05-01

We propose the creation and investigation of a system of spin-one fermions in the presence of artificial spin-orbit coupling, via the interaction of three hyperfine states of fermionic atoms to Raman laser fields. We explore the emergence of spinor physics in the Hamiltonian described by the interaction between light and atoms, and analyze spectroscopic properties such as dispersion relation, Fermi surfaces, spectral functions, spin-dependent momentum distributions and density of states. Connections to spin-one bosons and SU(3) systems is made, as well relations to the Lifshitz transition and Pomeranchuk instability are presented.

Particle statistics and lossy dynamics of ultracold atoms in optical lattices

NASA Astrophysics Data System (ADS)

Yago Malo, J.; van Nieuwenburg, E. P. L.; Fischer, M. H.; Daley, A. J.

2018-05-01

Experimental control over ultracold quantum gases has made it possible to investigate low-dimensional systems of both bosonic and fermionic atoms. In closed one-dimensional systems there are many similarities in the dynamics of local quantities for spinless fermions and strongly interacting "hard-core" bosons, which on a lattice can be formalized via a Jordan-Wigner transformation. In this study, we analyze the similarities and differences for spinless fermions and hard-core bosons on a lattice in the presence of particle loss. The removal of a single fermion causes differences in local quantities compared with the bosonic case because of the different particle exchange symmetry in the two cases. We identify deterministic and probabilistic signatures of these dynamics in terms of local particle density, which could be measured in ongoing experiments with quantum gas microscopes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dou, Xu; Kotov, Valeri N.; Uchoa, Bruno

Quantum spin-orbital liquids are elusive strongly correlated states of matter that emerge from quantum frustration between spin and orbital degrees of freedom. A promising route towards the observation of those states is the creation of artificial Mott insulators where antiferromagnetic correlations between spins and orbitals can be designed. We show that Coulomb impurity lattices on the surface of gapped honeycomb substrates, such as graphene on SiC, can be used to simulate SU(4) symmetric spin-orbital lattice models. We exploit the property that massive Dirac fermions form mid-gap bound states with spin and valley degeneracies in the vicinity of a Coulomb impurity.more » Due to electronic repulsion, the antiferromagnetic correlations of the impurity lattice are driven by a super-exchange interaction with SU(4) symmetry, which emerges from the bound states degeneracy at quarter filling. We propose that quantum spin-orbital liquids can be engineered in artificially designed solid-state systems at vastly higher temperatures than achievable in optical lattices with cold atoms. Lastly, we discuss the experimental setup and possible scenarios for candidate quantum spin-liquids in Coulomb impurity lattices of various geometries.« less

Designing Quantum Spin-Orbital Liquids in Artificial Mott Insulators

PubMed Central

Dou, Xu; Kotov, Valeri N.; Uchoa, Bruno

2016-01-01

Quantum spin-orbital liquids are elusive strongly correlated states of matter that emerge from quantum frustration between spin and orbital degrees of freedom. A promising route towards the observation of those states is the creation of artificial Mott insulators where antiferromagnetic correlations between spins and orbitals can be designed. We show that Coulomb impurity lattices on the surface of gapped honeycomb substrates, such as graphene on SiC, can be used to simulate SU(4) symmetric spin-orbital lattice models. We exploit the property that massive Dirac fermions form mid-gap bound states with spin and valley degeneracies in the vicinity of a Coulomb impurity. Due to electronic repulsion, the antiferromagnetic correlations of the impurity lattice are driven by a super-exchange interaction with SU(4) symmetry, which emerges from the bound states degeneracy at quarter filling. We propose that quantum spin-orbital liquids can be engineered in artificially designed solid-state systems at vastly higher temperatures than achievable in optical lattices with cold atoms. We discuss the experimental setup and possible scenarios for candidate quantum spin-liquids in Coulomb impurity lattices of various geometries. PMID:27553516

Emergent Fermi Sea in A System of Interacting Bosons

NASA Astrophysics Data System (ADS)

Wu, Yinghai; Jain, Jainendra

2015-03-01

An understanding of the possible ways in which interactions can produce fundamentally new emergent many-body states is a central problem of condensed matter physics. We ask if a Fermi sea can arise in a system of bosons subject to contact interaction. Based on exact diagonalization studies and variational wave functions, we predict that such a state is likely to occur when a system of two-component bosons in two dimensions, interacting via a species independent contact interaction, is exposed to a synthetic magnetic field of strength that corresponds to a filling factor of unity. The bosons each bind a single vortex as a result of the repulsive interaction, and these fermionic bound states, namely composite fermions, form a spin-singlet Fermi sea. Financial support from the DOE under Grant No. DE-SC0005042.

Perpetual motion of a mobile impurity in a one-dimensional quantum gas

NASA Astrophysics Data System (ADS)

Lychkovskiy, O.

2014-03-01

Consider an impurity particle injected in a degenerate one-dimensional gas of noninteracting fermions (or, equivalently, Tonks-Girardeau bosons) with some initial momentum p0. We examine the infinite-time value of the momentum of the impurity, p∞, as a function of p0. A lower bound on |p∞(p0)| is derived under fairly general conditions. The derivation, based on the existence of the lower edge of the spectrum of the host gas, does not resort to any approximations. The existence of such bound implies the perpetual motion of the impurity in a one-dimensional gas of noninteracting fermions or Tonks-Girardeau bosons at zero temperature. The bound admits an especially simple and useful form when the interaction between the impurity and host particles is everywhere repulsive.

Site-Resolved Imaging with the Fermi Gas Microscope

NASA Astrophysics Data System (ADS)

Huber, Florian Gerhard

The recent development of quantum gas microscopy for bosonic rubidium atoms trapped in optical lattices has made it possible to study local structure and correlations in quantum many-body systems. Quantum gas microscopes are a perfect platform to perform quantum simulation of condensed matter systems, offering unprecedented control over both internal and external degrees of freedom at a single-site level. In this thesis, this technique is extended to fermionic particles, paving the way to fermionic quantum simulation, which emulate electrons in real solids. Our implementation uses lithium, the lightest atom amenable to laser cooling. The absolute timescales of dynamics in optical lattices are inversely proportional to the mass. Therefore, experiments are more than six times faster than for the only other fermionic alkali atom, potassium, and more then fourteen times faster than an equivalent rubidium experiment. Scattering and collecting a sufficient number of photons with our high-resolution imaging system requires continuous cooling of the atoms during the fluorescence imaging. The lack of a resolved excited hyperfine structure on the D2 line of lithium prevents efficient conventional sub-Doppler cooling. To address this challenge we have applied a Raman sideband cooling scheme and achieved the first site-resolved imaging of ultracold fermions in an optical lattice.

Experiments with Ultracold Quantum-degenerate Fermionic Lithium Atoms

NASA Technical Reports Server (NTRS)

Ketterle, Wolfgang

2003-01-01

Experimental methods of laser and evaporative cooling, used in the production of atomic Bose-Einstein condensates have recently been extended to realize quantum degeneracy in trapped Fermi gases. Fermi gases are a new rich system to explore the implications of Pauli exclusion on scattering properties of the system, and ultimately fermionic superfluidity. We have produced a new macroscopic quantum system, in which a degenerate Li-6 Fermi gas coexists with a large and stable Na-23 BEC. This was accomplished using inter-species sympathetic cooling of fermionic 6Li in a thermal bath of bosonic Na-23. We have achieved high numbers of both fermions (less than 10(exp 5) and bosons (less than 10(exp 6), and Li-6 quantum degeneracy corresponding to one half of the Fermi temperature. This is the first time that a Fermi sea was produced with a condensate as a "refrigerator".

Band and Correlated Insulators of Cold Fermions in a Mesoscopic Lattice

NASA Astrophysics Data System (ADS)

Lebrat, Martin; Grišins, Pjotrs; Husmann, Dominik; Häusler, Samuel; Corman, Laura; Giamarchi, Thierry; Brantut, Jean-Philippe; Esslinger, Tilman

2018-01-01

We investigate the transport properties of neutral, fermionic atoms passing through a one-dimensional quantum wire containing a mesoscopic lattice. The lattice is realized by projecting individually controlled, thin optical barriers on top of a ballistic conductor. Building an increasingly longer lattice, one site after another, we observe and characterize the emergence of a band insulating phase, demonstrating control over quantum-coherent transport. We explore the influence of atom-atom interactions and show that the insulating state persists as contact interactions are tuned from moderately to strongly attractive. Using bosonization and classical Monte Carlo simulations, we analyze such a model of interacting fermions and find good qualitative agreement with the data. The robustness of the insulating state supports the existence of a Luther-Emery liquid in the one-dimensional wire. Our work realizes a tunable, site-controlled lattice Fermi gas strongly coupled to reservoirs, which is an ideal test bed for nonequilibrium many-body physics.

Grassmann phase space theory and the Jaynes-Cummings model

NASA Astrophysics Data System (ADS)

Dalton, B. J.; Garraway, B. M.; Jeffers, J.; Barnett, S. M.

2013-07-01

The Jaynes-Cummings model of a two-level atom in a single mode cavity is of fundamental importance both in quantum optics and in quantum physics generally, involving the interaction of two simple quantum systems—one fermionic system (the TLA), the other bosonic (the cavity mode). Depending on the initial conditions a variety of interesting effects occur, ranging from ongoing oscillations of the atomic population difference at the Rabi frequency when the atom is excited and the cavity is in an n-photon Fock state, to collapses and revivals of these oscillations starting with the atom unexcited and the cavity mode in a coherent state. The observation of revivals for Rydberg atoms in a high-Q microwave cavity is key experimental evidence for quantisation of the EM field. Theoretical treatments of the Jaynes-Cummings model based on expanding the state vector in terms of products of atomic and n-photon states and deriving coupled equations for the amplitudes are a well-known and simple method for determining the effects. In quantum optics however, the behaviour of the bosonic quantum EM field is often treated using phase space methods, where the bosonic mode annihilation and creation operators are represented by c-number phase space variables, with the density operator represented by a distribution function of these variables. Fokker-Planck equations for the distribution function are obtained, and either used directly to determine quantities of experimental interest or used to develop c-number Langevin equations for stochastic versions of the phase space variables from which experimental quantities are obtained as stochastic averages. Phase space methods have also been developed to include atomic systems, with the atomic spin operators being represented by c-number phase space variables, and distribution functions involving these variables and those for any bosonic modes being shown to satisfy Fokker-Planck equations from which c-number Langevin equations are often developed. However, atomic spin operators satisfy the standard angular momentum commutation rules rather than the commutation rules for bosonic annihilation and creation operators, and are in fact second order combinations of fermionic annihilation and creation operators. Though phase space methods in which the fermionic operators are represented directly by c-number phase space variables have not been successful, the anti-commutation rules for these operators suggest the possibility of using Grassmann variables—which have similar anti-commutation properties. However, in spite of the seminal work by Cahill and Glauber and a few applications, the use of phase space methods in quantum optics to treat fermionic systems by representing fermionic annihilation and creation operators directly by Grassmann phase space variables is rather rare. This paper shows that phase space methods using a positive P type distribution function involving both c-number variables (for the cavity mode) and Grassmann variables (for the TLA) can be used to treat the Jaynes-Cummings model. Although it is a Grassmann function, the distribution function is equivalent to six c-number functions of the two bosonic variables. Experimental quantities are given as bosonic phase space integrals involving the six functions. A Fokker-Planck equation involving both left and right Grassmann differentiations can be obtained for the distribution function, and is equivalent to six coupled equations for the six c-number functions. The approach used involves choosing the canonical form of the (non-unique) positive P distribution function, in which the correspondence rules for the bosonic operators are non-standard and hence the Fokker-Planck equation is also unusual. Initial conditions, such as those above for initially uncorrelated states, are discussed and used to determine the initial distribution function. Transformations to new bosonic variables rotating at the cavity frequency enable the six coupled equations for the new c-number functions-that are also equivalent to the canonical Grassmann distribution function-to be solved analytically, based on an ansatz from an earlier paper by Stenholm. It is then shown that the distribution function is exactly the same as that determined from the well-known solution based on coupled amplitude equations. In quantum-atom optics theories for many atom bosonic and fermionic systems are needed. With large atom numbers, treatments must often take into account many quantum modes—especially for fermions. Generalisations of phase space distribution functions of phase space variables for a few modes to phase space distribution functionals of field functions (which represent the field operators, c-number fields for bosons, Grassmann fields for fermions) are now being developed for large systems. For the fermionic case, the treatment of the simple two mode problem represented by the Jaynes-Cummings model is a useful test case for the future development of phase space Grassmann distribution functional methods for fermionic applications in quantum-atom optics.

Exact ground states and topological order in interacting Kitaev/Majorana chains

NASA Astrophysics Data System (ADS)

Katsura, Hosho; Schuricht, Dirk; Takahashi, Masahiro

2015-09-01

We study a system of interacting spinless fermions in one dimension that, in the absence of interactions, reduces to the Kitaev chain [Kitaev, Phys. Usp. 44, 131 (2001), 10.1070/1063-7869/44/10S/S29]. In the noninteracting case, a signal of topological order appears as zero-energy modes localized near the edges. We show that the exact ground states can be obtained analytically even in the presence of nearest-neighbor repulsive interactions when the on-site (chemical) potential is tuned to a particular function of the other parameters. As with the noninteracting case, the obtained ground states are twofold degenerate and differ in fermionic parity. We prove the uniqueness of the obtained ground states and show that they can be continuously deformed to the ground states of the noninteracting Kitaev chain without gap closing. We also demonstrate explicitly that there exists a set of operators each of which maps one of the ground states to the other with opposite fermionic parity. These operators can be thought of as an interacting generalization of Majorana edge zero modes.

Grassmann phase space theory and the Jaynes–Cummings model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dalton, B.J., E-mail: bdalton@swin.edu.au; Centre for Atom Optics and Ultrafast Spectroscopy, Swinburne University of Technology, Melbourne, Victoria 3122; Garraway, B.M.

2013-07-15

The Jaynes–Cummings model of a two-level atom in a single mode cavity is of fundamental importance both in quantum optics and in quantum physics generally, involving the interaction of two simple quantum systems—one fermionic system (the TLA), the other bosonic (the cavity mode). Depending on the initial conditions a variety of interesting effects occur, ranging from ongoing oscillations of the atomic population difference at the Rabi frequency when the atom is excited and the cavity is in an n-photon Fock state, to collapses and revivals of these oscillations starting with the atom unexcited and the cavity mode in a coherentmore » state. The observation of revivals for Rydberg atoms in a high-Q microwave cavity is key experimental evidence for quantisation of the EM field. Theoretical treatments of the Jaynes–Cummings model based on expanding the state vector in terms of products of atomic and n-photon states and deriving coupled equations for the amplitudes are a well-known and simple method for determining the effects. In quantum optics however, the behaviour of the bosonic quantum EM field is often treated using phase space methods, where the bosonic mode annihilation and creation operators are represented by c-number phase space variables, with the density operator represented by a distribution function of these variables. Fokker–Planck equations for the distribution function are obtained, and either used directly to determine quantities of experimental interest or used to develop c-number Langevin equations for stochastic versions of the phase space variables from which experimental quantities are obtained as stochastic averages. Phase space methods have also been developed to include atomic systems, with the atomic spin operators being represented by c-number phase space variables, and distribution functions involving these variables and those for any bosonic modes being shown to satisfy Fokker–Planck equations from which c-number Langevin equations are often developed. However, atomic spin operators satisfy the standard angular momentum commutation rules rather than the commutation rules for bosonic annihilation and creation operators, and are in fact second order combinations of fermionic annihilation and creation operators. Though phase space methods in which the fermionic operators are represented directly by c-number phase space variables have not been successful, the anti-commutation rules for these operators suggest the possibility of using Grassmann variables—which have similar anti-commutation properties. However, in spite of the seminal work by Cahill and Glauber and a few applications, the use of phase space methods in quantum optics to treat fermionic systems by representing fermionic annihilation and creation operators directly by Grassmann phase space variables is rather rare. This paper shows that phase space methods using a positive P type distribution function involving both c-number variables (for the cavity mode) and Grassmann variables (for the TLA) can be used to treat the Jaynes–Cummings model. Although it is a Grassmann function, the distribution function is equivalent to six c-number functions of the two bosonic variables. Experimental quantities are given as bosonic phase space integrals involving the six functions. A Fokker–Planck equation involving both left and right Grassmann differentiations can be obtained for the distribution function, and is equivalent to six coupled equations for the six c-number functions. The approach used involves choosing the canonical form of the (non-unique) positive P distribution function, in which the correspondence rules for the bosonic operators are non-standard and hence the Fokker–Planck equation is also unusual. Initial conditions, such as those above for initially uncorrelated states, are discussed and used to determine the initial distribution function. Transformations to new bosonic variables rotating at the cavity frequency enable the six coupled equations for the new c-number functions–that are also equivalent to the canonical Grassmann distribution function–to be solved analytically, based on an ansatz from an earlier paper by Stenholm. It is then shown that the distribution function is exactly the same as that determined from the well-known solution based on coupled amplitude equations. In quantum–atom optics theories for many atom bosonic and fermionic systems are needed. With large atom numbers, treatments must often take into account many quantum modes—especially for fermions. Generalisations of phase space distribution functions of phase space variables for a few modes to phase space distribution functionals of field functions (which represent the field operators, c-number fields for bosons, Grassmann fields for fermions) are now being developed for large systems. For the fermionic case, the treatment of the simple two mode problem represented by the Jaynes–Cummings model is a useful test case for the future development of phase space Grassmann distribution functional methods for fermionic applications in quantum–atom optics. -- Highlights: •Novel phase space theory of the Jaynes–Cummings model using Grassmann variables. •Fokker–Planck equations solved analytically. •Results agree with the standard quantum optics treatment. •Grassmann phase space theory applicable to fermion many-body problems.« less

Effects of interactions on the generalized Hong–Ou–Mandel effect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gertjerenken, B.; Kevrekidis, P. G.

2015-04-11

We numerically investigate the influence of interactions on the generalized Hong–Ou–Mandel (HOM) effect for bosonic particles in a (quasi-)one-dimensional set-up with weak harmonic confinement and show results for the cases of N = 2, N = 3 and N = 4 bosons interacting with a beam splitter, whose role is played by a δ-barrier. In particular, we focus on the effect of attractive interactions and compare the results with the repulsive case, as well as with the analytically available results for the non-interacting case (that we use as a benchmark). In addition, we observe a fermionization effect both for growingmore » repulsive and attractive interactions, i.e., the dip in the HOM coincidence count is progressively smeared out, for increasing interaction strengths. The role of input asymmetries is also explored.« less

Effect of Interaction on the Majorana Zero Modes in the Kitaev Chain at Half Filling

NASA Astrophysics Data System (ADS)

Li, Zhidan; Han, Qiang

2018-04-01

The one dimension interacting Kitaev chain at half filling is studied. The symmetry of the Hamiltonian is examined by dual transformations and various physical quantities as functions of the fermion-fermion interaction $U$ are calculated systematically using the density matrix renormalization group method. A special value of interaction $U_p$ is revealed in the topological region of the phase diagram. We show that at $U_p$ the ground states are strictly two-fold degenerate even though the chain length is finite and the zero-energy peak due to the Majorana zero modes is maximally enhanced and exactly localized at the end sites. $U_p$ may be attractive or repulsive depending on other system parameters. We also give a qualitative understanding of the effect of interaction under the self-consistent mean field framework.

Probing Atom-Surface Interactions by Diffraction of Bose-Einstein Condensates

NASA Astrophysics Data System (ADS)

Bender, Helmar; Stehle, Christian; Zimmermann, Claus; Slama, Sebastian; Fiedler, Johannes; Scheel, Stefan; Buhmann, Stefan Yoshi; Marachevsky, Valery N.

2014-01-01

In this article, we analyze the Casimir-Polder interaction of atoms with a solid grating and the repulsive interaction between the atoms and the grating in the presence of an external laser source. The Casimir-Polder potential is evaluated exactly in terms of Rayleigh reflection coefficients and via an approximate Hamaker approach. The laser-tuned repulsive interaction is given in terms of Rayleigh transmission coefficients. The combined potential landscape above the solid grating is probed locally by diffraction of Bose-Einstein condensates. Measured diffraction efficiencies reveal information about the shape of the potential landscape in agreement with the theory based on Rayleigh decompositions.

Momentum sharing in imbalanced Fermi systems

NASA Astrophysics Data System (ADS)

Hen, O.; Sargsian, M.; Weinstein, L. B.; Piasetzky, E.; Hakobyan, H.; Higinbotham, D. W.; Braverman, M.; Brooks, W. K.; Gilad, S.; Adhikari, K. P.; Arrington, J.; Asryan, G.; Avakian, H.; Ball, J.; Baltzell, N. A.; Battaglieri, M.; Beck, A.; Beck, S. May-Tal; Bedlinskiy, I.; Bertozzi, W.; Biselli, A.; Burkert, V. D.; Cao, T.; Carman, D. S.; Celentano, A.; Chandavar, S.; Colaneri, L.; Cole, P. L.; Crede, V.; D'Angelo, A.; De Vita, R.; Deur, A.; Djalali, C.; Doughty, D.; Dugger, M.; Dupre, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Fedotov, G.; Fegan, S.; Forest, T.; Garillon, B.; Garcon, M.; Gevorgyan, N.; Ghandilyan, Y.; Gilfoyle, G. P.; Girod, F. X.; Goetz, J. T.; Gothe, R. W.; Griffioen, K. A.; Guidal, M.; Guo, L.; Hafidi, K.; Hanretty, C.; Hattawy, M.; Hicks, K.; Holtrop, M.; Hyde, C. E.; Ilieva, Y.; Ireland, D. G.; Ishkanov, B. I.; Isupov, E. L.; Jiang, H.; Jo, H. S.; Joo, K.; Keller, D.; Khandaker, M.; Kim, A.; Kim, W.; Klein, F. J.; Koirala, S.; Korover, I.; Kuhn, S. E.; Kubarovsky, V.; Lenisa, P.; Levine, W. I.; Livingston, K.; Lowry, M.; Lu, H. Y.; MacGregor, I. J. D.; Markov, N.; Mayer, M.; McKinnon, B.; Mineeva, T.; Mokeev, V.; Movsisyan, A.; Camacho, C. Munoz; Mustapha, B.; Nadel-Turonski, P.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Pappalardo, L. L.; Paremuzyan, R.; Park, K.; Pasyuk, E.; Phelps, W.; Pisano, S.; Pogorelko, O.; Price, J. W.; Procureur, S.; Prok, Y.; Protopopescu, D.; Puckett, A. J. R.; Rimal, D.; Ripani, M.; Ritchie, B. G.; Rizzo, A.; Rosner, G.; Roy, P.; Rossi, P.; Sabatié, F.; Schott, D.; Schumacher, R. A.; Sharabian, Y. G.; Smith, G. D.; Shneor, R.; Sokhan, D.; Stepanyan, S. S.; Stepanyan, S.; Stoler, P.; Strauch, S.; Sytnik, V.; Taiuti, M.; Tkachenko, S.; Ungaro, M.; Vlassov, A. V.; Voutier, E.; Walford, N. K.; Wei, X.; Wood, M. H.; Wood, S. A.; Zachariou, N.; Zana, L.; Zhao, Z. W.; Zheng, X.; Zonta, I.; aff16

2014-10-01

The atomic nucleus is composed of two different kinds of fermions: protons and neutrons. If the protons and neutrons did not interact, the Pauli exclusion principle would force the majority of fermions (usually neutrons) to have a higher average momentum. Our high-energy electron-scattering measurements using 12C, 27Al, 56Fe, and 208Pb targets show that even in heavy, neutron-rich nuclei, short-range interactions between the fermions form correlated high-momentum neutron-proton pairs. Thus, in neutron-rich nuclei, protons have a greater probability than neutrons to have momentum greater than the Fermi momentum. This finding has implications ranging from nuclear few-body systems to neutron stars and may also be observable experimentally in two-spin-state, ultracold atomic gas systems.

Novel systems and methods for quantum communication, quantum computation, and quantum simulation

NASA Astrophysics Data System (ADS)

Gorshkov, Alexey Vyacheslavovich

Precise control over quantum systems can enable the realization of fascinating applications such as powerful computers, secure communication devices, and simulators that can elucidate the physics of complex condensed matter systems. However, the fragility of quantum effects makes it very difficult to harness the power of quantum mechanics. In this thesis, we present novel systems and tools for gaining fundamental insights into the complex quantum world and for bringing practical applications of quantum mechanics closer to reality. We first optimize and show equivalence between a wide range of techniques for storage of photons in atomic ensembles. We describe experiments demonstrating the potential of our optimization algorithms for quantum communication and computation applications. Next, we combine the technique of photon storage with strong atom-atom interactions to propose a robust protocol for implementing the two-qubit photonic phase gate, which is an important ingredient in many quantum computation and communication tasks. In contrast to photon storage, many quantum computation and simulation applications require individual addressing of closely-spaced atoms, ions, quantum dots, or solid state defects. To meet this requirement, we propose a method for coherent optical far-field manipulation of quantum systems with a resolution that is not limited by the wavelength of radiation. While alkali atoms are currently the system of choice for photon storage and many other applications, we develop new methods for quantum information processing and quantum simulation with ultracold alkaline-earth atoms in optical lattices. We show how multiple qubits can be encoded in individual alkaline-earth atoms and harnessed for quantum computing and precision measurements applications. We also demonstrate that alkaline-earth atoms can be used to simulate highly symmetric systems exhibiting spin-orbital interactions and capable of providing valuable insights into strongly correlated physics of transition metal oxides, heavy fermion materials, and spin liquid phases. While ultracold atoms typically exhibit only short-range interactions, numerous exotic phenomena and practical applications require long-range interactions, which can be achieved with ultracold polar molecules. We demonstrate the possibility to engineer a repulsive interaction between polar molecules, which allows for the suppression of inelastic collisions, efficient evaporative cooling, and the creation of novel phases of polar molecules.

Digital Quantum Simulation of Z2 Lattice Gauge Theories with Dynamical Fermionic Matter

NASA Astrophysics Data System (ADS)

Zohar, Erez; Farace, Alessandro; Reznik, Benni; Cirac, J. Ignacio

2017-02-01

We propose a scheme for digital quantum simulation of lattice gauge theories with dynamical fermions. Using a layered optical lattice with ancilla atoms that can move and interact with the other atoms (simulating the physical degrees of freedom), we obtain a stroboscopic dynamics which yields the four-body plaquette interactions, arising in models with (2 +1 ) and higher dimensions, without the use of perturbation theory. As an example we show how to simulate a Z2 model in (2 +1 ) dimensions.

Digital Quantum Simulation of Z_{2} Lattice Gauge Theories with Dynamical Fermionic Matter.

PubMed

Zohar, Erez; Farace, Alessandro; Reznik, Benni; Cirac, J Ignacio

2017-02-17

We propose a scheme for digital quantum simulation of lattice gauge theories with dynamical fermions. Using a layered optical lattice with ancilla atoms that can move and interact with the other atoms (simulating the physical degrees of freedom), we obtain a stroboscopic dynamics which yields the four-body plaquette interactions, arising in models with (2+1) and higher dimensions, without the use of perturbation theory. As an example we show how to simulate a Z_{2} model in (2+1) dimensions.

Universal broadening of the Bardeen-Cooper-Schrieffer coherence peak of disordered superconducting films.

PubMed

Feigel'man, M V; Skvortsov, M A

2012-10-05

In disordered superconductors, the local pairing field fluctuates in space, leading to the smearing of the BCS peak in the density of states and the appearance of the subgap tail states. We analyze the universal mesoscopic contributions to these effects and show that they are enhanced by the Coulomb repulsion. In the vicinity of the quantum critical point, where superconductivity is suppressed by the "fermionic mechanism," strong smearing of the peak due to mesoscopic fluctuations is predicted.

Electron Bubbles in Superfluid (3) 3 He-A: Exploring the Quasiparticle-Ion Interaction

NASA Astrophysics Data System (ADS)

Shevtsov, Oleksii; Sauls, J. A.

2017-06-01

When an electron is forced into liquid ^3He, it forms an "electron bubble", a heavy ion with radius, R˜eq 1.5 nm, and mass, M˜eq 100 m_3, where m_3 is the mass of a ^3He atom. These negative ions have proven to be powerful local probes of the physical properties of the host quantum fluid, especially the excitation spectra of the superfluid phases. We recently developed a theory for Bogoliubov quasiparticles scattering off electron bubbles embedded in a chiral superfluid that provides a detailed understanding of the spectrum of Weyl Fermions bound to the negative ion, as well as a theory for the forces on moving electron bubbles in superfluid ^3He-A (Shevtsov and Sauls in Phys Rev B 94:064511, 2016). This theory is shown to provide quantitative agreement with measurements reported by the RIKEN group (Ikegami et al. in Science 341(6141):59, 2013) for the drag force and anomalous Hall effect of moving electron bubbles in superfluid ^3He-A. In this report, we discuss the sensitivity of the forces on the moving ion to the effective interaction between normal-state quasiparticles and the ion. We consider models for the quasiparticle-ion (QP-ion) interaction, including the hard-sphere potential, constrained random-phase-shifts, and interactions with short-range repulsion and intermediate-range attraction. Our results show that the transverse force responsible for the anomalous Hall effect is particularly sensitive to the structure of the QP-ion potential and that strong short-range repulsion, captured by the hard-sphere potential, provides an accurate model for computing the forces acting on the moving electron bubble in superfluid 3He-A.

Phonon-mediated repulsion, sharp transitions and (quasi)self-trapping in the extended Peierls-Hubbard model

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

We study two identical fermions, or two hard-core bosons, in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer- Heeger (SSH) model. We show that exchange of phonons generates effective nearest-neighbor repulsion between particles and also gives rise to interactions that move the pair as a whole. The two-polaron phase diagram exhibits two sharp transitions, leading to light dimers at strong coupling and the flattening of the dimer dispersion at some critical values of the parameters. This dimer (quasi)self-trapping occurs at coupling strengths where single polarons are mobile. This illustrates that, depending on the strength of the phonon-mediated interactions, the coupling to phonons may completely suppress or strongly enhance quantum transport of correlated particles. NSERC, Stewart Blusson Quantum Matter Institute.

Momentum sharing in imbalanced Fermi systems

DOE PAGES

Hen, O.; Sargsian, M.; Weinstein, L. B.; ...

2014-10-16

The atomic nucleus is composed of two different kinds of fermions, protons and neutrons. If the protons and neutrons did not interact, the Pauli exclusion principle would force the majority fermions (usually neutrons) to have a higher average momentum. Our high-energy electron scattering measurements using 12C, 27Al, 56Fe and 208Pb targets show that, even in heavy neutron-rich nuclei, short-range interactions between the fermions form correlated high-momentum neutron-proton pairs. Thus, in neutron-rich nuclei, protons have a greater probability than neutrons to have momentum greater than the Fermi momentum. This finding has implications ranging from nuclear few body systems to neutron starsmore » and may also be observable experimentally in two-spin state, ultra-cold atomic gas systems.« less

Nuclear physics. Momentum sharing in imbalanced Fermi systems.

PubMed

Hen, O; Sargsian, M; Weinstein, L B; Piasetzky, E; Hakobyan, H; Higinbotham, D W; Braverman, M; Brooks, W K; Gilad, S; Adhikari, K P; Arrington, J; Asryan, G; Avakian, H; Ball, J; Baltzell, N A; Battaglieri, M; Beck, A; May-Tal Beck, S; Bedlinskiy, I; Bertozzi, W; Biselli, A; Burkert, V D; Cao, T; Carman, D S; Celentano, A; Chandavar, S; Colaneri, L; Cole, P L; Crede, V; D'Angelo, A; De Vita, R; Deur, A; Djalali, C; Doughty, D; Dugger, M; Dupre, R; Egiyan, H; El Alaoui, A; El Fassi, L; Elouadrhiri, L; Fedotov, G; Fegan, S; Forest, T; Garillon, B; Garcon, M; Gevorgyan, N; Ghandilyan, Y; Gilfoyle, G P; Girod, F X; Goetz, J T; Gothe, R W; Griffioen, K A; Guidal, M; Guo, L; Hafidi, K; Hanretty, C; Hattawy, M; Hicks, K; Holtrop, M; Hyde, C E; Ilieva, Y; Ireland, D G; Ishkanov, B I; Isupov, E L; Jiang, H; Jo, H S; Joo, K; Keller, D; Khandaker, M; Kim, A; Kim, W; Klein, F J; Koirala, S; Korover, I; Kuhn, S E; Kubarovsky, V; Lenisa, P; Levine, W I; Livingston, K; Lowry, M; Lu, H Y; MacGregor, I J D; Markov, N; Mayer, M; McKinnon, B; Mineeva, T; Mokeev, V; Movsisyan, A; Munoz Camacho, C; Mustapha, B; Nadel-Turonski, P; Niccolai, S; Niculescu, G; Niculescu, I; Osipenko, M; Pappalardo, L L; Paremuzyan, R; Park, K; Pasyuk, E; Phelps, W; Pisano, S; Pogorelko, O; Price, J W; Procureur, S; Prok, Y; Protopopescu, D; Puckett, A J R; Rimal, D; Ripani, M; Ritchie, B G; Rizzo, A; Rosner, G; Roy, P; Rossi, P; Sabatié, F; Schott, D; Schumacher, R A; Sharabian, Y G; Smith, G D; Shneor, R; Sokhan, D; Stepanyan, S S; Stepanyan, S; Stoler, P; Strauch, S; Sytnik, V; Taiuti, M; Tkachenko, S; Ungaro, M; Vlassov, A V; Voutier, E; Walford, N K; Wei, X; Wood, M H; Wood, S A; Zachariou, N; Zana, L; Zhao, Z W; Zheng, X; Zonta, I

2014-10-31

The atomic nucleus is composed of two different kinds of fermions: protons and neutrons. If the protons and neutrons did not interact, the Pauli exclusion principle would force the majority of fermions (usually neutrons) to have a higher average momentum. Our high-energy electron-scattering measurements using (12)C, (27)Al, (56)Fe, and (208)Pb targets show that even in heavy, neutron-rich nuclei, short-range interactions between the fermions form correlated high-momentum neutron-proton pairs. Thus, in neutron-rich nuclei, protons have a greater probability than neutrons to have momentum greater than the Fermi momentum. This finding has implications ranging from nuclear few-body systems to neutron stars and may also be observable experimentally in two-spin-state, ultracold atomic gas systems. Copyright © 2014, American Association for the Advancement of Science.

Many-body physics using cold atoms

NASA Astrophysics Data System (ADS)

Sundar, Bhuvanesh

Advances in experiments on dilute ultracold atomic gases have given us access to highly tunable quantum systems. In particular, there have been substantial improvements in achieving different kinds of interaction between atoms. As a result, utracold atomic gases oer an ideal platform to simulate many-body phenomena in condensed matter physics, and engineer other novel phenomena that are a result of the exotic interactions produced between atoms. In this dissertation, I present a series of studies that explore the physics of dilute ultracold atomic gases in different settings. In each setting, I explore a different form of the inter-particle interaction. Motivated by experiments which induce artificial spin-orbit coupling for cold fermions, I explore this system in my first project. In this project, I propose a method to perform universal quantum computation using the excitations of interacting spin-orbit coupled fermions, in which effective p-wave interactions lead to the formation of a topological superfluid. Motivated by experiments which explore the physics of exotic interactions between atoms trapped inside optical cavities, I explore this system in a second project. I calculate the phase diagram of lattice bosons trapped in an optical cavity, where the cavity modes mediates effective global range checkerboard interactions between the atoms. I compare this phase diagram with one that was recently measured experimentally. In two other projects, I explore quantum simulation of condensed matter phenomena due to spin-dependent interactions between particles. I propose a method to produce tunable spin-dependent interactions between atoms, using an optical Feshbach resonance. In one project, I use these spin-dependent interactions in an ultracold Bose-Fermi system, and propose a method to produce the Kondo model. I propose an experiment to directly observe the Kondo effect in this system. In another project, I propose using lattice bosons with a large hyperfine spin, which have Feshbach-induced spin-dependent interactions, to produce a quantum dimer model. I propose an experiment to detect the ground state in this system. In a final project, I develop tools to simulate the dynamics of fermionic superfluids in which fermions interact via a short-range interaction.

Controlling Casimir force via coherent driving field

NASA Astrophysics Data System (ADS)

Ahmad, Rashid; Abbas, Muqaddar; Ahmad, Iftikhar; Qamar, Sajid

2016-04-01

A four level atom-field configuration is used to investigate the coherent control of Casimir force between two identical plates made up of chiral atomic media and separated by vacuum of width d. The electromagnetic chirality-induced negative refraction is obtained via atomic coherence. The behavior of Casimir force is investigated using Casimir-Lifshitz formula. It is noticed that Casimir force can be switched from repulsive to attractive and vice versa via coherent control of the driving field. This switching feature provides new possibilities of using the repulsive Casimir force in the development of new emerging technologies, such as, micro-electro-mechanical and nano-electro-mechanical systems, i.e., MEMS and NEMS, respectively.

Designing Quantum Spin-Orbital Liquids in Artificial Mott Insulators

DOE PAGES

Dou, Xu; Kotov, Valeri N.; Uchoa, Bruno

2016-08-24

Quantum spin-orbital liquids are elusive strongly correlated states of matter that emerge from quantum frustration between spin and orbital degrees of freedom. A promising route towards the observation of those states is the creation of artificial Mott insulators where antiferromagnetic correlations between spins and orbitals can be designed. We show that Coulomb impurity lattices on the surface of gapped honeycomb substrates, such as graphene on SiC, can be used to simulate SU(4) symmetric spin-orbital lattice models. We exploit the property that massive Dirac fermions form mid-gap bound states with spin and valley degeneracies in the vicinity of a Coulomb impurity.more » Due to electronic repulsion, the antiferromagnetic correlations of the impurity lattice are driven by a super-exchange interaction with SU(4) symmetry, which emerges from the bound states degeneracy at quarter filling. We propose that quantum spin-orbital liquids can be engineered in artificially designed solid-state systems at vastly higher temperatures than achievable in optical lattices with cold atoms. Lastly, we discuss the experimental setup and possible scenarios for candidate quantum spin-liquids in Coulomb impurity lattices of various geometries.« less

Evidence for W=0 pairing in repulsive Hubbard square and hexagonal geometries

NASA Astrophysics Data System (ADS)

Perfetto, Enrico; Stefanucci, Gianluca; Callegari, Agnese; Cini, Michele

2004-08-01

Square and hexagonal lattices with purely repulsive on-site interactions on all sites and appropriate fillings show W=0 pairing, and the effective attractive interaction is due to a symmetry driven correlation effect; the W=0 pairs are two-body singlet eigenstates of the Hamiltonian with vanishing on-site repulsion. We can set up gedanken experiments with these bound pairs. Chains of CuO 4 units connected by weak links provide a test case which displays bound pair hopping and superconducting flux quantization (SFQ). Focusing on the low-energy sector, one obtains an accurate description in terms of an effective hard-core boson Hamiltonian which naturally describes itinerant pairs and SFQ in mesoscopic rings. For the numerical calculations, we take advantage of a recently proposed exact spin-disentangled diagonalization technique which can be generally applied to many-fermion problems and drastically reduces the size of the matrices to be handled. Remarkably, the very same pairing mechanism also works neatly with the wrapped honeycomb lattice, suitable for armchair carbon nanotubes; the binding energy of W=0 pairs depends strongly on the filling and decreases towards a small but non-zero value in the graphite limit.

Spin-orbit-coupled fermions in an optical lattice clock

NASA Astrophysics Data System (ADS)

Kolkowitz, S.; Bromley, S. L.; Bothwell, T.; Wall, M. L.; Marti, G. E.; Koller, A. P.; Zhang, X.; Rey, A. M.; Ye, J.

2017-02-01

Engineered spin-orbit coupling (SOC) in cold-atom systems can enable the study of new synthetic materials and complex condensed matter phenomena. However, spontaneous emission in alkali-atom spin-orbit-coupled systems is hindered by heating, limiting the observation of many-body effects and motivating research into potential alternatives. Here we demonstrate that spin-orbit-coupled fermions can be engineered to occur naturally in a one-dimensional optical lattice clock. In contrast to previous SOC experiments, here the SOC is both generated and probed using a direct ultra-narrow optical clock transition between two electronic orbital states in 87Sr atoms. We use clock spectroscopy to prepare lattice band populations, internal electronic states and quasi-momenta, and to produce spin-orbit-coupled dynamics. The exceptionally long lifetime of the excited clock state (160 seconds) eliminates decoherence and atom loss from spontaneous emission at all relevant experimental timescales, allowing subsequent momentum- and spin-resolved in situ probing of the SOC band structure and eigenstates. We use these capabilities to study Bloch oscillations, spin-momentum locking and Van Hove singularities in the transition density of states. Our results lay the groundwork for using fermionic optical lattice clocks to probe new phases of matter.

Third-order perturbative lattice and complex Langevin analyses of the finite-temperature equation of state of nonrelativistic fermions in one dimension

NASA Astrophysics Data System (ADS)

Loheac, Andrew C.; Drut, Joaquín E.

2017-05-01

We analyze the pressure and density equations of state of unpolarized nonrelativistic fermions at finite temperature in one spatial dimension with contact interactions. For attractively interacting regimes, we perform a third-order lattice perturbation theory calculation, assess its convergence properties by comparing with hybrid Monte Carlo results (there is no sign problem in this regime), and demonstrate agreement with real Langevin calculations. For repulsive interactions, we present lattice perturbation theory results as well as complex Langevin calculations, with a modified action to prevent uncontrolled excursions in the complex plane. Although perturbation theory is a common tool, our implementation of it is unconventional; we use a Hubbard-Stratonovich transformation to decouple the system and automate the application of Wick's theorem, thus generating the diagrammatic expansion, including symmetry factors, at any desired order. We also present an efficient technique to tackle nested Matsubara frequency sums without relying on contour integration, which is independent of dimension and applies to both relativistic and nonrelativistic systems, as well as all energy-independent interactions. We find exceptional agreement between perturbative and nonperturbative results at weak couplings, and furnish predictions based on complex Langevin at strong couplings. We additionally present perturbative calculations of up to the fifth-order virial coefficient for repulsive and attractive couplings. Both the lattice perturbation theory and complex Langevin formalisms can easily be extended to a variety of situations including polarized systems, bosons, and higher dimension.

Inhomogeneous atomic Bose-Fermi mixtures in cubic lattices.

PubMed

Cramer, M; Eisert, J; Illuminati, F

2004-11-05

We determine the ground state properties of inhomogeneous mixtures of bosons and fermions in cubic lattices and parabolic confining potentials. For finite hopping we determine the domain boundaries between Mott-insulator plateaux and hopping-dominated regions for lattices of arbitrary dimension within mean-field and perturbation theory. The results are compared with a new numerical method that is based on a Gutzwiller variational approach for the bosons and an exact treatment for the fermions. The findings can be applied as a guideline for future experiments with trapped atomic Bose-Fermi mixtures in optical lattices.

Roles of additives and surface control in slurry atomization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsai, S.C.

1990-01-01

This report focuses on the effects of interparticle forces on the rheology and airblast atomization of micronized coal water slurry (CWS). We found that the CWS flow behavior index is determined by the relative importance of the interparticle van der Waals attraction and the interparticle electrostatic repulsion. The former intensifies as the Hamaker constant increases and the interparticle distance reduces while the latter increases as the particle surface charge density increases. The interparticle attraction causes particle aggregation, which breaks down at high shear rates, and thus leads to slurry pseudoplastic behavior. In contrast, the interparticle repulsion prevents particle aggregation andmore » thus leads to Newtonian behavior. Both atomized at low atomizing air pressures (less than 270 kPa) using twin-fluid jet atomizers of various distributor designs. We found that the atomized drop sizes of micronized coal water slurries substantially decrease as the atomizing air pressure exceeds a threshold value. The effects of coal volume fraction, coal particle surface charge, liquid composition and liquid viscosity on slurry atomization can be accounted for by their effects on slurry rheology. 26 refs.« less

Atomic Bose-Hubbard Systems with Single-Particle Control

NASA Astrophysics Data System (ADS)

Preiss, Philipp Moritz

Experiments with ultracold atoms in optical lattices provide outstanding opportunities to realize exotic quantum states due to a high degree of tunability and control. In this thesis, I present experiments that extend this control from global parameters to the level of individual particles. Using a quantum gas microscope for 87Rb, we have developed a single-site addressing scheme based on digital amplitude holograms. The system self-corrects for aberrations in the imaging setup and creates arbitrary beam profiles. We are thus able to shape optical potentials on the scale of single lattice sites and control the dynamics of individual atoms. We study the role of quantum statistics and interactions in the Bose-Hubbard model on the fundamental level of two particles. Bosonic quantum statistics are apparent in the Hong-Ou-Mandel interference of massive particles, which we observe in tailored double-well potentials. These underlying statistics, in combination with tunable repulsive interactions, dominate the dynamics in single- and two-particle quantum walks. We observe highly coherent position-space Bloch oscillations, bosonic bunching in Hanbury Brown-Twiss interference and the fermionization of strongly interacting bosons. Many-body states of indistinguishable quantum particles are characterized by large-scale spatial entanglement, which is difficult to detect in itinerant systems. Here, we extend the concept of Hong-Ou-Mandel interference from individual particles to many-body states to directly quantify entanglement entropy. We perform collective measurements on two copies of a quantum state and detect entanglement entropy through many-body interference. We measure the second order Renyi entropy in small Bose-Hubbard systems and detect the buildup of spatial entanglement across the superfluid-insulator transition. Our experiments open new opportunities for the single-particle-resolved preparation and characterization of many-body quantum states.

Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Alex J.; Sakai, Yuki; Kim, Minjung

2016-05-09

Experimental atomic force microscopy (AFM) studies have reported distinct features in regions with little electron density for various organic systems. These unexpected features have been proposed to be a direct visualization of intermolecular hydrogen bonding. Here, we apply a computational method using ab initio real-space pseudopotentials along with a scheme to account for tip tilting to simulate AFM images of the 8-hydroxyquinoline dimer and related systems to develop an understanding of the imaging mechanism for hydrogen bonds. We find that contrast for the observed “hydrogen bond” feature comes not from the electrostatic character of the bonds themselves but rather frommore » repulsive tip tilting induced by neighboring electron-rich atoms.« less

Solitonic Excitations in Fermionic Superfluids and Progress towards Fermi Gas in Uniform Potential

NASA Astrophysics Data System (ADS)

Ku, Mark; Mukherjee, Biswaroop; Guardado-Sanchez, Elmer; Yan, Zhenjie; Patel, Parth; Yefsah, Tarik; Struck, Julian; Zwierlein, Martin

2015-05-01

We follow the evolution of a superfluid Fermi gas of 6Li atoms following a one-sided π phase imprint. Via tomographic imaging, we observe the formation of a planar dark soliton, and its subsequent snaking and decay into a vortex ring. The latter eventually breaks at the boundary of the superfluid, finally leaving behind a single, remnant solitonic vortex. The nodal surface is directly imaged and reveals its decay into a vortex ring via a puncture of the initial soliton plane. At intermediate stages we find evidence for more exotic structures resembling Φ-solitons. The observed evolution of the nodal surface represents dynamics that occurs at the length scale of the interparticle spacing, thus providing new experimental input for microscopic theories of strongly correlated fermions. We also report on the trapping of fermionic atoms of 6Li in a quasi-homogenous all-optical potential, and discuss progress towards directly observing the momentum distribution of the fermions in a box. This new tool offers the possibility to quantitatively study Fermi gases at finite temperature and in the presence of spin-imbalance, with unprecedented accuracy.

Investigation of a four-body coupling in the one-dimensional extended Penson-Kolb-Hubbard model

NASA Astrophysics Data System (ADS)

Ding, Hanqin; Ma, Xiaojuan; Zhang, Jun

2017-09-01

The experimental advances in cold fermion gases motivates the investigation of a one-dimensional (1D) correlated electronic system by incorporating a four-body coupling. Using the low-energy field theory scheme and focusing on the weak-coupling regime, we extend the 1D Penson-Kolb-Hubbard (PKH) model at half filling. It is found that the additional four-body interaction may significantly modify the quantum phase diagram, favoring the presence of the superconducting phase even in the case of two-body repulsions.

Particle-like solutions of the Einstein-Dirac-Maxwell equations

NASA Astrophysics Data System (ADS)

Finster, Felix; Smoller, Joel; Yau, Shing-Tung

1999-08-01

We consider the coupled Einstein-Dirac-Maxwell equations for a static, spherically symmetric system of two fermions in a singlet spinor state. Soliton-like solutions are constructed numerically. The stability and the properties of the ground state solutions are discussed for different values of the electromagnetic coupling constant. We find solutions even when the electromagnetic coupling is so strong that the total interaction is repulsive in the Newtonian limit. Our solutions are regular and well-behaved; this shows that the combined electromagnetic and gravitational self-interaction of the Dirac particles is finite.

Teaching Valence Shell Electron Pair Repulsion (VSEPR) Theory

ERIC Educational Resources Information Center

Talbot, Christopher; Neo, Choo Tong

2013-01-01

This "Science Note" looks at the way that the shapes of simple molecules can be explained in terms of the number of electron pairs in the valence shell of the central atom. This theory is formally known as valence shell electron pair repulsion (VSEPR) theory. The article explains the preferred shape of chlorine trifluoride (ClF3),…

High-temperature behavior of a deformed Fermi gas obeying interpolating statistics.

PubMed

Algin, Abdullah; Senay, Mustafa

2012-04-01

An outstanding idea originally introduced by Greenberg is to investigate whether there is equivalence between intermediate statistics, which may be different from anyonic statistics, and q-deformed particle algebra. Also, a model to be studied for addressing such an idea could possibly provide us some new consequences about the interactions of particles as well as their internal structures. Motivated mainly by this idea, in this work, we consider a q-deformed Fermi gas model whose statistical properties enable us to effectively study interpolating statistics. Starting with a generalized Fermi-Dirac distribution function, we derive several thermostatistical functions of a gas of these deformed fermions in the thermodynamical limit. We study the high-temperature behavior of the system by analyzing the effects of q deformation on the most important thermostatistical characteristics of the system such as the entropy, specific heat, and equation of state. It is shown that such a deformed fermion model in two and three spatial dimensions exhibits the interpolating statistics in a specific interval of the model deformation parameter 0 < q < 1. In particular, for two and three spatial dimensions, it is found from the behavior of the third virial coefficient of the model that the deformation parameter q interpolates completely between attractive and repulsive systems, including the free boson and fermion cases. From the results obtained in this work, we conclude that such a model could provide much physical insight into some interacting theories of fermions, and could be useful to further study the particle systems with intermediate statistics.

Counting of fermions and spins in strongly correlated systems in and out of thermal equilibrium

NASA Astrophysics Data System (ADS)

Braungardt, Sibylle; Rodríguez, Mirta; Sen(de), Aditi; Sen, Ujjwal; Glauber, Roy J.; Lewenstein, Maciej

2011-01-01

Atom counting theory can be used to study the role of thermal noise in quantum phase transitions and to monitor the dynamics of a quantum system. We illustrate this for a strongly correlated fermionic system, which is equivalent to an anisotropic quantum XY chain in a transverse field and can be realized with cold fermionic atoms in an optical lattice. We analyze the counting statistics across the phase diagram in the presence of thermal fluctuations and during its thermalization when the system is coupled to a heat bath. At zero temperature, the quantum phase transition is reflected in the cumulants of the counting distribution. We find that the signatures of the crossover remain visible at low temperature and are obscured with increasing thermal fluctuations. We find that the same quantities may be used to scan the dynamics during the thermalization of the system.

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.

PubMed

Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob; Corni, Stefano; Frediani, Luca; Steindal, Arnfinn Hykkerud; Guido, Ciro A; Scalmani, Giovanni; Mennucci, Benedetta

2018-03-13

Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdW TS ) scheme aimed at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdW TS expression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We explore transferable atom type-based parametrization strategies for the MM parameters, based on either vdW TS calculations performed on isolated fragments or on a direct estimation of the parameters from atomic polarizabilities taken from a polarizable force field. We investigate the performance of the implementation by computing self-consistent interaction energies for the S22 benchmark set, designed to represent typical noncovalent interactions in biological systems, in both equilibrium and out-of-equilibrium geometries. Overall, our results suggest that the present implementation is a promising strategy to include dispersion and repulsion in multiscale QM/MM models incorporating their explicit dependence on the electronic density.

Resonant pairing between fermions with unequal masses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Shin-Tza; Pao, C.-H.; Yip, S.-K.

We study via mean-field theory the pairing between fermions of different masses, especially at the unitary limit. At equal populations, the thermodynamic properties are identical with the equal mass case provided an appropriate rescaling is made. At unequal populations, for sufficiently light majority species, the system does not phase separate. For sufficiently heavy majority species, the phase separated normal phase have a density larger than that of the superfluid. For atoms in harmonic traps, the density profiles for unequal mass fermions can be drastically different from their equal-mass counterparts.

Dark solitons with Majorana fermions in spin-orbit-coupled Fermi gases.

PubMed

Xu, Yong; Mao, Li; Wu, Biao; Zhang, Chuanwei

2014-09-26

We show that a single dark soliton can exist in a spin-orbit-coupled Fermi gas with a high spin imbalance, where spin-orbit coupling favors uniform superfluids over nonuniform Fulde-Ferrell-Larkin-Ovchinnikov states, leading to dark soliton excitations in highly imbalanced gases. Above a critical spin imbalance, two topological Majorana fermions without interactions can coexist inside a dark soliton, paving a way for manipulating Majorana fermions through controlling solitons. At the topological transition point, the atom density contrast across the soliton suddenly vanishes, suggesting a signature for identifying topological solitons.

The correlation between fragility, density, and atomic interaction in glass-forming liquids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Lijin; Guan, Pengfei, E-mail: pguan@csrc.ac.cn; Wang, W. H.

2016-07-21

The fragility that controls the temperature-dependent viscous properties of liquids as the glass transition is approached, in various glass-forming liquids with different softness of the repulsive part of atomic interactions at different densities, is investigated by molecular dynamic simulations. We show that the landscape of fragility in purely repulsive systems can be separated into three regions denoted as R{sub I,} R{sub II}, and R{sub III}, respectively, with qualitatively disparate dynamic behaviors: R{sub I} which can be described by “softness makes strong glasses,” R{sub II} where fragility is independent of softness and can only be tuned by density, and R{sub III}more » with constant fragility, suggesting that density plays an unexpected role for understanding the repulsive softness dependence of fragility. What is more important is that we unify the long-standing inconsistence with respect to the repulsive softness dependence of fragility by observing that a glass former can be tuned more fragile if nonperturbative attraction is added into it. Moreover, we find that the vastly dissimilar influences of attractive interaction on fragility could be estimated from the structural properties of related zero-temperature glasses.« less

Atomic physics constraints on the X boson

NASA Astrophysics Data System (ADS)

Jentschura, Ulrich D.; Nándori, István

2018-04-01

Recently, a peak in the light fermion pair spectrum at invariant q2≈(16.7MeV ) 2 has been observed in the bombardment of 7Li by protons. This peak has been interpreted in terms of a protophobic interaction of fermions with a gauge boson (X boson) of invariant mass ≈16.7 MeV which couples mainly to neutrons. High-precision atomic physics experiments aimed at observing the protophobic interaction need to separate the X boson effect from the nuclear-size effect, which is a problem because of the short range of the interaction (11.8 fm), which is commensurate with a "nuclear halo." Here we analyze the X boson in terms of its consequences for both electronic atoms as well as muonic hydrogen and deuterium. We find that the most promising atomic systems where the X boson has an appreciable effect, distinguishable from a finite-nuclear-size effect, are muonic atoms of low and intermediate nuclear charge numbers.

Repulsive atomic gas in a harmonic trap on the border of itinerant ferromagnetism.

PubMed

Conduit, G J; Simons, B D

2009-11-13

Alongside superfluidity, itinerant (Stoner) ferromagnetism remains one of the most well-characterized phases of correlated Fermi systems. A recent experiment has reported the first evidence for novel phase behavior on the repulsive side of the Feshbach resonance in a two-component ultracold Fermi gas. By adapting recent theoretical studies to the atomic trap geometry, we show that an adiabatic ferromagnetic transition would take place at a weaker interaction strength than is observed in experiment. This discrepancy motivates a simple nonequilibrium theory that takes account of the dynamics of magnetic defects and three-body losses. The formalism developed displays good quantitative agreement with experiment.

Examining the origins of the hydration force between lipid bilayers using all-atom simulations.

PubMed

Gentilcore, Anastasia N; Michaud-Agrawal, Naveen; Crozier, Paul S; Stevens, Mark J; Woolf, Thomas B

2010-05-01

Using 237 all-atom double bilayer simulations, we examined the thermodynamic and structural changes that occur as a phosphatidylcholine lipid bilayer stack is dehydrated. The simulated system represents a micropatch of lipid multilayer systems that are studied experimentally using surface force apparatus, atomic force microscopy and osmotic pressure studies. In these experiments, the hydration level of the system is varied, changing the separation between the bilayers, in order to understand the forces that the bilayers feel as they are brought together. These studies have found a curious, strongly repulsive force when the bilayers are very close to each other, which has been termed the "hydration force," though the origins of this force are not clearly understood. We computationally reproduce this repulsive, relatively free energy change as bilayers come together and make qualitative conclusions as to the enthalpic and entropic origins of the free energy change. This analysis is supported by data showing structural changes in the waters, lipids and salts that have also been seen in experimental work. Increases in solvent ordering as the bilayers are dehydrated are found to be essential in causing the repulsion as the bilayers come together.

Stability of the Superconducting d-Wave Pairing Toward the Intersite Coulomb Repulsion in CuO_2 Plane

NASA Astrophysics Data System (ADS)

Val'kov, V. V.; Dzebisashvili, D. M.; Korovushkin, M. M.; Barabanov, A. F.

2018-06-01

Taking into account the real crystalline structure of the CuO_2 plane and the strong spin-fermion coupling, we study the influence of the intersite Coulomb repulsion between holes on the Cooper instability of the spin-polaron quasiparticles in cuprate superconductors. The analysis shows that only the superconducting d-wave pairing is implemented in the whole region of doping, whereas the solutions of the self-consistent equations for the s-wave pairing are absent. It is shown that intersite Coulomb interaction V_1 between the holes located at the nearest oxygen ions does not affect the d-wave pairing, because its Fourier transform V_q vanishes in the kernel of the corresponding integral equation. The intersite Coulomb interaction V_2 of quasiparticles located at the next-nearest oxygen ions does not vanish in the integral equations, however, but it is also shown that the d-wave pairing is robust toward this interaction for physically reasonable values of V_2.

Subgap in the Surface Bound States Spectrum of Superfluid (3) 3 He-B with Rough Surface

NASA Astrophysics Data System (ADS)

Nagato, Y.; Higashitani, S.; Nagai, K.

2018-03-01

The subgap structure in the surface bound states spectrum of superfluid ^3He-B with rough surface is discussed. The subgap is formed by the level repulsion between the surface bound state and the continuum states in the course of multiple scattering by the surface roughness. We show that the level repulsion is originated from the nature of the wave function of the surface bound state that is now recognized as Majorana fermion. We study the superfluid ^3He-B with a rough surface and in a magnetic field perpendicular to the surface using the quasi-classical Green function together with a random S-matrix model. We calculate the self-consistent order parameters, the spin polarization density and the surface density of states. It is shown that the subgap is found also in a magnetic field perpendicular to the surface. The magnetic field dependence of the transverse acoustic impedance is also discussed.

Stability of the Superconducting d-Wave Pairing Toward the Intersite Coulomb Repulsion in CuO_2 Plane

NASA Astrophysics Data System (ADS)

Val'kov, V. V.; Dzebisashvili, D. M.; Korovushkin, M. M.; Barabanov, A. F.

2018-03-01

Taking into account the real crystalline structure of the CuO_2 plane and the strong spin-fermion coupling, we study the influence of the intersite Coulomb repulsion between holes on the Cooper instability of the spin-polaron quasiparticles in cuprate superconductors. The analysis shows that only the superconducting d-wave pairing is implemented in the whole region of doping, whereas the solutions of the self-consistent equations for the s-wave pairing are absent. It is shown that intersite Coulomb interaction V_1 between the holes located at the nearest oxygen ions does not affect the d-wave pairing, because its Fourier transform V_q vanishes in the kernel of the corresponding integral equation. The intersite Coulomb interaction V_2 of quasiparticles located at the next-nearest oxygen ions does not vanish in the integral equations, however, but it is also shown that the d-wave pairing is robust toward this interaction for physically reasonable values of V_2.

Liquid-gas phase transitions and C K symmetry in quantum field theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nishimura, Hiromichi; Ogilvie, Michael C.; Pangeni, Kamal

A general field-theoretic framework for the treatment of liquid-gas phase transitions is developed. Starting from a fundamental four-dimensional field theory at nonzero temperature and density, an effective three-dimensional field theory is derived. The effective field theory has a sign problem at finite density. Although finite density explicitly breaks charge conjugation C , there remains a symmetry under C K , where K is complex conjugation. Here, we consider four models: relativistic fermions, nonrelativistic fermions, static fermions and classical particles. The interactions are via an attractive potential due to scalar field exchange and a repulsive potential due to massive vector exchange.more » The field-theoretic representation of the partition function is closely related to the equivalence of the sine-Gordon field theory with a classical gas. The thermodynamic behavior is extracted from C K -symmetric complex saddle points of the effective field theory at tree level. In the cases of nonrelativistic fermions and classical particles, we find complex saddle point solutions but no first-order transitions, and neither model has a ground state at tree level. The relativistic and static fermions show a liquid-gas transition at tree level in the effective field theory. The liquid-gas transition, when it occurs, manifests as a first-order line at low temperature and high density, terminated by a critical end point. The mass matrix controlling the behavior of correlation functions is obtained from fluctuations around the saddle points. Due to the C K symmetry of the models, the eigenvalues of the mass matrix are not always real but can be complex. This then leads to the existence of disorder lines, which mark the boundaries where the eigenvalues go from purely real to complex. The regions where the mass matrix eigenvalues are complex are associated with the critical line. In the case of static fermions, a powerful duality between particles and holes allows for the analytic determination of both the critical line and the disorder lines. Depending on the values of the parameters, either zero, one, or two disorder lines are found. Our numerical results for relativistic fermions give a very similar picture.« less

Liquid-gas phase transitions and C K symmetry in quantum field theories

DOE PAGES

Nishimura, Hiromichi; Ogilvie, Michael C.; Pangeni, Kamal

2017-04-04

A general field-theoretic framework for the treatment of liquid-gas phase transitions is developed. Starting from a fundamental four-dimensional field theory at nonzero temperature and density, an effective three-dimensional field theory is derived. The effective field theory has a sign problem at finite density. Although finite density explicitly breaks charge conjugation C , there remains a symmetry under C K , where K is complex conjugation. Here, we consider four models: relativistic fermions, nonrelativistic fermions, static fermions and classical particles. The interactions are via an attractive potential due to scalar field exchange and a repulsive potential due to massive vector exchange.more » The field-theoretic representation of the partition function is closely related to the equivalence of the sine-Gordon field theory with a classical gas. The thermodynamic behavior is extracted from C K -symmetric complex saddle points of the effective field theory at tree level. In the cases of nonrelativistic fermions and classical particles, we find complex saddle point solutions but no first-order transitions, and neither model has a ground state at tree level. The relativistic and static fermions show a liquid-gas transition at tree level in the effective field theory. The liquid-gas transition, when it occurs, manifests as a first-order line at low temperature and high density, terminated by a critical end point. The mass matrix controlling the behavior of correlation functions is obtained from fluctuations around the saddle points. Due to the C K symmetry of the models, the eigenvalues of the mass matrix are not always real but can be complex. This then leads to the existence of disorder lines, which mark the boundaries where the eigenvalues go from purely real to complex. The regions where the mass matrix eigenvalues are complex are associated with the critical line. In the case of static fermions, a powerful duality between particles and holes allows for the analytic determination of both the critical line and the disorder lines. Depending on the values of the parameters, either zero, one, or two disorder lines are found. Our numerical results for relativistic fermions give a very similar picture.« less

Functional renormalization group and bosonization as a solver for 2D fermionic Hubbard models

NASA Astrophysics Data System (ADS)

Schuetz, Florian; Marston, Brad

2007-03-01

The functional renormalization group (fRG) provides an unbiased framework to analyze competing instabilities in two-dimensional electron systems and has been used extensively over the past decade [1]. In order to obtain an equally unbiased tool to interprete the flow, we investigate the combination of a many-patch, one-loop calculation with higher dimensional bosonization [2] of the resulting low-energy action. Subsequently a semi-classical approximation [3] can be used to describe the resulting phases. The spinless Hubbard model on a square lattice with nearest neighbor repulsion is investigated as a test case. [1] M. Salmhofer and C. Honerkamp, Prog. Theor. Phys. 105, 1 (2001). [2] A. Houghton, H.-J. Kwon, J. B. Marston, Adv.Phys. 49, 141 (2000); P. Kopietz, Bosonization of interacting fermions in arbitrary dimensions, (Springer, Berlin, 1997). [3] H.-H. Lin, L. Balents, M. P. A. Fisher, Phys. Rev. B 56, 6569 6593 (1997); J. O. Fjaerestad, J. B. Marston, U. Schollwoeck, Ann. Phys. (N.Y.) 321, 894 (2006).

Spin-orbit-coupled Fermi gases of two-electron ytterbium atoms

NASA Astrophysics Data System (ADS)

He, Chengdong; Song, Bo; Haciyev, Elnur; Ren, Zejian; Seo, Bojeong; Zhang, Shanchao; Liu, Xiong-Jun; Jo, Gyu-Boong

2017-04-01

Spin-orbit coupling (SOC) has been realized in bosonic and fermionic atomic gases opening an avenue to novel physics associated with spin-momentum locking. In this talk, we will demonstrate all-optical method coupling two hyperfine ground states of 173Yb fermions through a narrow optical transition 1S0 -> 3P1. An optical AC Stark shift is applied to split the ground hyperfine levels and separate out an effective spin-1/2 subspace from other spin states for the realization of SOC. The spin dephasing dynamics and the asymmetric momentum distribution of the spin-orbit coupled Fermi gas are observed as a hallmark of SOC. The implementation of all-optical SOC for ytterbium fermions should offer a new route to a long-lived spin-orbit coupled Fermi gas and greatly expand our capability in studying novel spin-orbit physics with alkaline-earth-like atoms. Other ongoing experimental works related to SOC will be also discussed. Funded by Croucher Foundation and Research Grants Council (RGC) of Hong Kong (Project ECS26300014, GRF16300215, GRF16311516, and Croucher Innovation Grants); MOST (Grant No. 2016YFA0301604) and NSFC (No. 11574008).

Pressure effects on the electronic properties in CeCoIn5: A first-principle study

NASA Astrophysics Data System (ADS)

Medeiros, Gustavo; Gonzalez, J. L.; Scopel, Wanderlã L.

2017-11-01

Superconducting heavy fermions are exotic materials with strong electronic correlations. The temperature-pressure phase diagrams of some of these materials show a complex interplay between superconductivity and magnetism that is essential to understand the physical properties of these systems. In this work, first principle calculations are performed in order to study the pressure effects on the electronic correlations in the CeCoIn5 system, which is superconducting at ambient pressure with Tc = 2.3 K. The density functional theory (DFT) method was used to include on-site coulomb repulsions (U) at the d (Co and In) and f (Ce) electrons of the CeCoIn5 compound. External applied pressures were simulated by correlating an applied pressure with a reduction of the volume of the unit cell, but keeping constant the c/a relation, as reported in experiments. Our findings reveal that the U parameters for all atomic species increase linearly with the pressure (P), being this effect higher for the f-electrons of the cerium ions, where dU / dP = 1.2 eV/GPa. In summary, these results not only suggest that the pressure effect can be correlated with an increase in the electronic correlations in the CeCoIn5 compound, as also, the work allows quantify this effect.

Composite fermion theory for bosonic quantum Hall states on lattices.

PubMed

Möller, G; Cooper, N R

2009-09-04

We study the ground states of the Bose-Hubbard model in a uniform magnetic field, motivated by the physics of cold atomic gases on lattices at high vortex density. Mapping the bosons to composite fermions (CF) leads to the prediction of quantum Hall fluids that have no counterpart in the continuum. We construct trial states for these phases and test numerically the predictions of the CF model. We establish the existence of strongly correlated phases beyond those in the continuum limit and provide evidence for a wider scope of the composite fermion approach beyond its application to the lowest Landau level.

Grassmann phase space methods for fermions. I. Mode theory

NASA Astrophysics Data System (ADS)

Dalton, B. J.; Jeffers, J.; Barnett, S. M.

2016-07-01

In both quantum optics and cold atom physics, the behaviour of bosonic photons and atoms is often treated using phase space methods, where mode annihilation and creation operators are represented by c-number phase space variables, with the density operator equivalent to a distribution function of these variables. The anti-commutation rules for fermion annihilation, creation operators suggest the possibility of using anti-commuting Grassmann variables to represent these operators. However, in spite of the seminal work by Cahill and Glauber and a few applications, the use of Grassmann phase space methods in quantum-atom optics to treat fermionic systems is rather rare, though fermion coherent states using Grassmann variables are widely used in particle physics. The theory of Grassmann phase space methods for fermions based on separate modes is developed, showing how the distribution function is defined and used to determine quantum correlation functions, Fock state populations and coherences via Grassmann phase space integrals, how the Fokker-Planck equations are obtained and then converted into equivalent Ito equations for stochastic Grassmann variables. The fermion distribution function is an even Grassmann function, and is unique. The number of c-number Wiener increments involved is 2n2, if there are n modes. The situation is somewhat different to the bosonic c-number case where only 2 n Wiener increments are involved, the sign of the drift term in the Ito equation is reversed and the diffusion matrix in the Fokker-Planck equation is anti-symmetric rather than symmetric. The un-normalised B distribution is of particular importance for determining Fock state populations and coherences, and as pointed out by Plimak, Collett and Olsen, the drift vector in its Fokker-Planck equation only depends linearly on the Grassmann variables. Using this key feature we show how the Ito stochastic equations can be solved numerically for finite times in terms of c-number stochastic quantities. Averages of products of Grassmann stochastic variables at the initial time are also involved, but these are determined from the initial conditions for the quantum state. The detailed approach to the numerics is outlined, showing that (apart from standard issues in such numerics) numerical calculations for Grassmann phase space theories of fermion systems could be carried out without needing to represent Grassmann phase space variables on the computer, and only involving processes using c-numbers. We compare our approach to that of Plimak, Collett and Olsen and show that the two approaches differ. As a simple test case we apply the B distribution theory and solve the Ito stochastic equations to demonstrate coupling between degenerate Cooper pairs in a four mode fermionic system involving spin conserving interactions between the spin 1 / 2 fermions, where modes with momenta - k , + k-each associated with spin up, spin down states, are involved.

Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio

2003-06-01

We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse.

Spectra of helium clusters with up to six atoms using soft-core potentials

NASA Astrophysics Data System (ADS)

Gattobigio, M.; Kievsky, A.; Viviani, M.

2011-11-01

In this paper, we investigate small clusters of helium atoms using the hyperspherical harmonic basis. We consider systems with A=2,3,4,5,6 atoms with an interparticle potential which does not present a strong repulsion at short distances. We use an attractive Gaussian potential that reproduces the values of the dimer binding energy, the atom-atom scattering length, and the effective range obtained with one of the widely used He-He interactions, the Aziz and Slaman potential, called LM2M2. In systems with more than two atoms, we consider a repulsive three-body force that, by construction, reproduces the trimer binding energy of the LM2M2 potential. With this model, consisting of the sum of a two- and three-body potential, we have calculated the spectrum of clusters formed by four, five, and six helium atoms. We have found that these systems present two bound states, one deep and one shallow, close to the threshold fixed by the energy of the (A-1)-atom system. Universal relations between the energies of the excited state of the A-atom system and the ground-state energy of the (A-1)-atom system are extracted, as well as the ratio between the ground state of the A-atom system and the ground-state energy of the trimer.

Mixtures of bosonic and fermionic atoms in optical lattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Albus, Alexander; Dipartimento di Fisica, Universita di Salerno, Via S. Allende, I-84081 Baronissi; Illuminati, Fabrizio

2003-08-01

We discuss the theory of mixtures of bosonic and fermionic atoms in periodic potentials at zero temperature. We derive a general Bose-Fermi Hubbard Hamiltonian in a one-dimensional optical lattice with a superimposed harmonic trapping potential. We study the conditions for linear stability of the mixture and derive a mean-field criterion for the onset of a bosonic superfluid transition. We investigate the ground-state properties of the mixture in the Gutzwiller formulation of mean-field theory, and present numerical studies of finite systems. The bosonic and fermionic density distributions and the onset of quantum phase transitions to demixing and to a bosonic Mott-insulatormore » are studied as a function of the lattice potential strength. The existence is predicted of a disordered phase for mixtures loaded in very deep lattices. Such a disordered phase possessing many degenerate or quasidegenerate ground states is related to a breaking of the mirror symmetry in the lattice.« less

Coherent and dissipative transport in a Josephson junction between fermionic superfluids of 6Li atoms

NASA Astrophysics Data System (ADS)

Neri, Elettra; Scazza, Francesco; Roati, Giacomo

2018-04-01

Quantum systems out of equilibrium offer the possibility of understanding intriguing and challenging problems in modern physics. Studying transport properties is not only valuable to unveil fundamental properties of quantum matter but it is also an excellent tool for developing new quantum devices which inherently employ quantum-mechanical effects. In this contribution, we present our experimental studies on quantum transport using ultracold Fermi gases of 6Li atoms. We realize the analogous of a Josephson junction by bisecting fermionic superfluids by a thin optical barrier. We observe coherent dynamics in both the population and in the relative phase between the two reservoirs. For critical parameters, the superfluid dynamics exhibits both coherent and resistive flow due to phase-slippage events manifesting as vortices propagating into the bulk. We uncover also a regime of strong dissipation where the junction operation is irreversibly affected by vortex proliferation. Our studies open new directions for investigating dissipation and superfluid transport in strongly correlated fermionic systems.

Scattering length of composite bosons in the three-dimensional BCS-BEC crossover

NASA Astrophysics Data System (ADS)

Salasnich, L.; Bighin, G.

2015-03-01

We study the zero-temperature grand potential of a three-dimensional superfluid made of ultracold fermionic alkali-metal atoms in the BCS-BEC crossover. In particular, we analyze the zero-point energy of both fermionic single-particle excitations and bosonic collective excitations. The bosonic elementary excitations, which are crucial to obtain a reliable equation of state in the Bose-Einstein condensate regime, are obtained with a low-momentum expansion up to the forth order of the quadratic (Gaussian) action of the fluctuating pairing field. By performing a cutoff regularization and renormalization of Gaussian fluctuations, we find that the scattering length aB of composite bosons, bound states of fermionic pairs, is given by aB=(2 /3 ) aF , where aF is the scattering length of fermions.

Birefringent breakup of Dirac fermions on a square optical lattice

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kennett, Malcolm P.; Komeilizadeh, Nazanin; Kaveh, Kamran

2011-05-15

We introduce a lattice model for fermions in a spatially periodic magnetic field that also has spatially periodic hopping amplitudes. We discuss how this model might be realized with cold atoms in an artificial magnetic field on a square optical lattice. When there is an average flux of half a flux quantum per plaquette, the spectrum of low-energy excitations can be described by massless Dirac fermions in which the usually doubly degenerate Dirac cones split into cones with different ''speeds of light.'' These gapless birefringent Dirac fermions arise because of broken chiral symmetry in the kinetic energy term of themore » effective low-energy Hamiltonian. We characterize the effects of various perturbations to the low-energy spectrum, including staggered potentials, interactions, and domain-wall topological defects.« less

Strongly Interacting Fermi Gases: Non-Equilibrium Dynamics and Dimensional Crossover

NASA Astrophysics Data System (ADS)

Sommer, Ariel

2015-05-01

Strongly interacting atomic Fermi gases near Feshbach resonances give access to a rich variety of phenomena in many-fermion physics and superfluidity. This flexible and microscopically well-characterized system provides a pristine platform in which to benchmark many-body theories. I will describe three experiments on gases of fermionic 6Li atoms. In the first experiment, we study spin transport in the return to equilibrium after a spin excitation. From the dynamics near equilibrium, we obtain spin transport coefficients over a range of temperatures and interaction strengths, and observe quantum-limited spin diffusion at unitarity. In separate experiments, we study the effect of dimensionality on the binding of pairs of fermions. We tune the system from three to two dimensions by adjusting the strength of a one-dimensional optical lattice, and measure the binding energy of fermion pairs using radio-frequency spectroscopy. In a third set of experiments, we study nonlinear excitations of a fermionic superfluid. Imprinting a phase jump on the superfluid order parameter causes a long-lived, localized density depletion that oscillates through the cloud. We measure the oscillation period and find that it corresponds to an emergent particle with an effective mass of up to several hundred times the bare mass. This excitation has been identified as a solitonic vortex that results from the decay of a planar soliton. This work was performed at the Massachusetts Institute of Technology under the supervision of Prof. Martin Zwierlein.

Emergent pseudospin-1 Maxwell fermions with a threefold degeneracy in optical lattices

NASA Astrophysics Data System (ADS)

Zhu, Yan-Qing; Zhang, Dan-Wei; Yan, Hui; Xing, Ding-Yu; Zhu, Shi-Liang

2017-09-01

The discovery of relativistic spin-1/2 fermions such as Dirac and Weyl fermions in condensed-matter or artificial systems opens a new era in modern physics. An interesting but rarely explored question is whether other relativistic spinal excitations could be realized with artificial systems. Here, we construct two- and three-dimensional tight-binding models realizable with cold fermionic atoms in optical lattices, where the low energy excitations are effectively described by the spin-1 Maxwell equations in the Hamiltonian form. These relativistic (linear dispersion) excitations with unconventional integer pseudospin, beyond the Dirac-Weyl-Majorana fermions, are an exotic kind of fermions named as Maxwell fermions. We demonstrate that the systems have rich topological features. For instance, the threefold degenerate points called Maxwell points may have quantized Berry phases and anomalous quantum Hall effects with spin-momentum locking may appear in topological Maxwell insulators in the two-dimensional lattices. In three dimensions, Maxwell points may have nontrivial monopole charges of ±2 with two Fermi arcs connecting them, and the merging of the Maxwell points leads to topological phase transitions. Finally, we propose realistic schemes for realizing the model Hamiltonians and detecting the topological properties of the emergent Maxwell quasiparticles in optical lattices.

Metal-ligand bond directionality in the M2-NH3 complexes (M = Cu, Ag and Au)

NASA Astrophysics Data System (ADS)

Eskandari, K.; Ebadinejad, F.

2018-05-01

The metal-ligand bonds in the M2-NH3 complexes (M = Au, Ag and Cu) are directional and the M-M-N angles tend to be linear. Natural energy decomposition analysis (NEDA) and localised molecular orbital energy decomposition analysis (LMOEDA) approaches indicate that the metal-ligand bonds in these complexes are mainly electrostatic in nature, however, the electrostatic is not the cause of the linearity of M-M-N arrangements. Instead, NEDA shows that the charge transfer and core repulsion are mainly responsible for the directionality of these bonds. In the LMOEDA point of view, the repulsion term is the main reason for the linearity of these complexes. Interacting quantum atoms (IQA) analysis shows that inter-atomic and inter-fragment interactions favour the nonlinear arrangements; however, these terms are compensated by the atomic self-energies, which stabilise the linear structure.

Itinerant fermions on a triangular lattice: Unconventional magnetism and other ordered states

NASA Astrophysics Data System (ADS)

Ye, Mengxing; Chubukov, Andrey V.

2018-06-01

We consider a system of 2D fermions on a triangular lattice with well separated electron and hole pockets of similar sizes, centered at certain high-symmetry points in the Brillouin zone. We first analyze Stoner-type spin-density-wave (SDW) magnetism. We show that SDW order is degenerate at the mean-field level. Beyond mean-field, the degeneracy is lifted and is either 120∘ "triangular" order (same as for localized spins), or a collinear order with antiferromagnetic spin arrangement on two-thirds of sites, and nonmagnetic on the rest of sites. We also study a time-reversal symmetric directional spin bond order, which emerges when some interactions are repulsive and some are attractive. We show that this order is also degenerate at a mean-field level, but beyond mean-field the degeneracy is again lifted. We next consider the evolution of a magnetic order in a magnetic field starting from an SDW state in zero field. We show that a field gives rise to a canting of an SDW spin configuration. In addition, it necessarily triggers the directional bond order, which, we argue, is linearly coupled to the SDW order in a finite field. We derive the corresponding term in the free energy. Finally, we consider the interplay between an SDW order and superconductivity and charge order. For this, we analyze the flow of the couplings within parquet renormalization group (pRG) scheme. We show that magnetism wins if all interactions are repulsive and there is little energy space for pRG to develop. However, if system parameters are such that pRG runs over a wide range of energies, the system may develop either superconductivity or an unconventional charge order, which breaks time-reversal symmetry.

Magnetic bion condensation: A new mechanism of confinement and mass gap in four dimensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Uensal, Mithat

In recent work, we derived the long-distance confining dynamics of certain QCD-like gauge theories formulated on small S{sup 1}xR{sup 3} based on symmetries, an index theorem, and Abelian duality. Here, we give the microscopic derivation. The solution reveals a new mechanism of confinement in QCD(adj) in the regime where we have control over both perturbative and nonperturbative aspects. In particular, consider SU(2) QCD(adj) theory with 1{<=}n{sub f}{<=}4 Majorana fermions, a theory which undergoes gauge symmetry breaking at small S{sup 1}. If the magnetic charge of the Bogomol'nyi-Prasad-Sommerfield (BPS) monopole is normalized to unity, we show that confinement occurs due tomore » condensation of objects with magnetic charge 2, not 1. Because of index theorems, we know that such an object cannot be a two identical monopole configuration. Its net topological charge must vanish, and hence it must be topologically indistinguishable from the perturbative vacuum. We construct such non-self-dual topological excitations, the magnetically charged, topologically null molecules of a BPS monopole and KK antimonopole, which we refer to as magnetic bions. An immediate puzzle with this proposal is the apparent Coulomb repulsion between the BPS-KK pair. An attraction which overcomes the Coulomb repulsion between the two is induced by 2n{sub f}-fermion exchange. Bion condensation is also the mechanism of confinement in N=1 SYM on the same four-manifold. The SU(N) generalization hints a possible hidden integrability behind nonsupersymmetric QCD of affine Toda type, and allows us to analytically compute the mass gap in the gauge sector. We currently do not know the extension to R{sup 4}.« less

Tailoring Dirac Fermions in Molecular Graphene

NASA Astrophysics Data System (ADS)

Gomes, Kenjiro K.; Mar, Warren; Ko, Wonhee; Camp, Charlie D.; Rastawicki, Dominik K.; Guinea, Francisco; Manoharan, Hari C.

2012-02-01

The dynamics of electrons in solids is tied to the band structure created by a periodic atomic potential. The design of artificial lattices, assembled through atomic manipulation, opens the door to engineer electronic band structure and to create novel quantum states. We present scanning tunneling spectroscopic measurements of a nanoassembled honeycomb lattice displaying a Dirac fermion band structure. The artificial lattice is created by atomic manipulation of single CO molecules with the scanning tunneling microscope on the surface of Cu(111). The periodic potential generated by the assembled CO molecules reshapes the band structure of the two-dimensional electron gas, present as a surface state of Cu(111), into a ``molecular graphene'' system. We create local defects in the lattice to observe the quasiparticle interference patterns that unveil the underlying band structure. We present direct comparison between the tunneling data, first-principles calculations of the band structure, and tight-binding models.

Realizing universal Majorana fermionic quantum computation

NASA Astrophysics Data System (ADS)

Wu, Ya-Jie; He, Jing; Kou, Su-Peng

2014-08-01

Majorana fermionic quantum computation (MFQC) was proposed by S. B. Bravyi and A. Yu. Kitaev [Ann. Phys. (NY) 298, 210 (2002), 10.1006/aphy.2002.6254], who indicated that a (nontopological) fault-tolerant quantum computer built from Majorana fermions may be more efficient than that built from distinguishable two-state systems. However, until now scientists have not known how to realize a MFQC in a physical system. In this paper we propose a possible realization of MFQC. We find that the end of a line defect of a p-wave superconductor or superfluid in a honeycomb lattice traps a Majorana zero mode, which becomes the starting point of MFQC. Then we show how to manipulate Majorana fermions to perform universal MFQC, which possesses possibilities for high-level local controllability through individually addressing the quantum states of individual constituent elements by using timely cold-atom technology.

Dark matter repulsion could thwart direct detection

DOE PAGES

Davoudiasl, Hooman

2017-11-20

We consider a feeble repulsive interaction between ordinary matter and dark matter, with a range similar to or larger than the size of the Earth. Dark matter can thus be repelled from the Earth, leading to null results in direct detection experiments, regardless of the strength of the short-distance interactions of dark matter with atoms. Generically, such a repulsive force would not allow trapping of dark matter inside astronomical bodies. In this scenario, accelerator-based experiments may furnish the only robust signals of asymmetric dark matter models, which typically lack indirect signals from self-annihilation. Finally, some of the variants of ourmore » hypothesis are also briefly discussed.« less

Dark matter repulsion could thwart direct detection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Davoudiasl, Hooman

We consider a feeble repulsive interaction between ordinary matter and dark matter, with a range similar to or larger than the size of the Earth. Dark matter can thus be repelled from the Earth, leading to null results in direct detection experiments, regardless of the strength of the short-distance interactions of dark matter with atoms. Generically, such a repulsive force would not allow trapping of dark matter inside astronomical bodies. In this scenario, accelerator-based experiments may furnish the only robust signals of asymmetric dark matter models, which typically lack indirect signals from self-annihilation. Finally, some of the variants of ourmore » hypothesis are also briefly discussed.« less

Gauged Q-balls

NASA Technical Reports Server (NTRS)

Lee, Kimyeong; Stein-Schabes, Jaime A.; Watkins, Richard; Widrow, Lawrence M.

1988-01-01

Classical non-topological soliton configurations are considered within the theory of a complex scalar field with a gauged U symmetry. Their existence and stability against dispersion are demonstrated and some of their properties are investigated analytically and numerically. The soliton configuration is such that inside the soliton the local U symmetry is broken, the gauge field becomes massive and for a range of values of the coupling constants the soliton becomes a superconductor pushing the charge to the surface. Furthermore, because of the repulsive Coulomb force, there is a maximum size for these objects, making impossible the existence of Q-matter in bulk form. Also briefly discussed are solitons with fermions in a U gauge theory.

Concepts relating magnetic interactions, intertwined electronic orders, and strongly correlated superconductivity

PubMed Central

Davis, J. C. Séamus; Lee, Dung-Hai

2013-01-01

Unconventional superconductivity (SC) is said to occur when Cooper pair formation is dominated by repulsive electron–electron interactions, so that the symmetry of the pair wave function is other than an isotropic s-wave. The strong, on-site, repulsive electron–electron interactions that are the proximate cause of such SC are more typically drivers of commensurate magnetism. Indeed, it is the suppression of commensurate antiferromagnetism (AF) that usually allows this type of unconventional superconductivity to emerge. Importantly, however, intervening between these AF and SC phases, intertwined electronic ordered phases (IP) of an unexpected nature are frequently discovered. For this reason, it has been extremely difficult to distinguish the microscopic essence of the correlated superconductivity from the often spectacular phenomenology of the IPs. Here we introduce a model conceptual framework within which to understand the relationship between AF electron–electron interactions, IPs, and correlated SC. We demonstrate its effectiveness in simultaneously explaining the consequences of AF interactions for the copper-based, iron-based, and heavy-fermion superconductors, as well as for their quite distinct IPs. PMID:24114268

Coulomb-repulsion-assisted double ionization from doubly excited states of argon

NASA Astrophysics Data System (ADS)

Liao, Qing; Winney, Alexander H.; Lee, Suk Kyoung; Lin, Yun Fei; Adhikari, Pradip; Li, Wen

2017-08-01

We report a combined experimental and theoretical study to elucidate nonsequential double-ionization dynamics of argon atoms at laser intensities near and below the recollision-induced ionization threshold. Three-dimensional momentum measurements of two electrons arising from strong-field nonsequential double ionization are achieved with a custom-built electron-electron-ion coincidence apparatus, showing laser intensity-dependent Coulomb repulsion effect between the two outgoing electrons. Furthermore, a previously predicted feature of double ionization from doubly excited states is confirmed in the distributions of sum of two-electron momenta. A classical ensemble simulation suggests that Coulomb-repulsion-assisted double ionization from doubly excited states is at play at low laser intensity. This mechanism can explain the dependence of Coulomb repulsion effect on the laser intensity, as well as the transition from side-by-side to back-to-back dominant emission along the laser polarization direction.

Dark Energy and Dark Matter as w = -1 Virtual Particles and the World Hologram Model

NASA Astrophysics Data System (ADS)

Sarfatti, Jack

2011-04-01

The elementary physics battle-tested principles of Lorentz invariance, Einstein equivalence principle and the boson commutation and fermion anti-commutation rules of quantum field theory explain gravitationally repulsive dark energy as virtual bosons and gravitationally attractive dark matter as virtual fermion-antifermion pairs. The small dark energy density in our past light cone is the reciprocal entropy-area of our future light cone's 2D future event horizon in a Novikov consistent loop in time in our accelerating universe. Yakir Aharonov's "back-from-the-future" post-selected final boundary condition is set at our observer-dependent future horizon that also explains why the irreversible thermodynamic arrow of time of is aligned with the accelerating dark energy expansion of the bulk 3D space interior to our future 2D horizon surrounding it as the hologram screen. Seth Lloyd has argued that all 2D horizon surrounding surfaces are pixelated quantum computers projecting interior bulk 3D quanta of volume (Planck area)Sqrt(area of future horizon) as their hologram images in 1-1 correspondence.

Quantum phases of spinful Fermi gases in optical cavities

NASA Astrophysics Data System (ADS)

Colella, E.; Citro, R.; Barsanti, M.; Rossini, D.; Chiofalo, M.-L.

2018-04-01

We explore the quantum phases emerging from the interplay between spin and motional degrees of freedom of a one-dimensional quantum fluid of spinful fermionic atoms, effectively interacting via a photon-mediating mechanism with tunable sign and strength g , as it can be realized in present-day experiments with optical cavities. We find the emergence, in the very same system, of spin- and atomic-density wave ordering, accompanied by the occurrence of superfluidity for g >0 , while cavity photons are seen to drive strong correlations at all g values, with fermionic character for g >0 , and bosonic character for g <0 . Due to the long-range nature of interactions, to infer these results we combine mean-field and exact-diagonalization methods supported by bosonization analysis.

Higher first Chern numbers in one-dimensional Bose-Fermi mixtures

NASA Astrophysics Data System (ADS)

Knakkergaard Nielsen, Kristian; Wu, Zhigang; Bruun, G. M.

2018-02-01

We propose to use a one-dimensional system consisting of identical fermions in a periodically driven lattice immersed in a Bose gas, to realise topological superfluid phases with Chern numbers larger than 1. The bosons mediate an attractive induced interaction between the fermions, and we derive a simple formula to analyse the topological properties of the resulting pairing. When the coherence length of the bosons is large compared to the lattice spacing and there is a significant next-nearest neighbour hopping for the fermions, the system can realise a superfluid with Chern number ±2. We show that this phase is stable in a large region of the phase diagram as a function of the filling fraction of the fermions and the coherence length of the bosons. Cold atomic gases offer the possibility to realise the proposed system using well-known experimental techniques.

Cooling a band insulator with a metal: fermionic superfluid in a dimerized holographic lattice.

PubMed

Haldar, Arijit; Shenoy, Vijay B

2014-10-17

A cold atomic realization of a quantum correlated state of many fermions on a lattice, eg. superfluid, has eluded experimental realization due to the entropy problem. Here we propose a route to realize such a state using holographic lattice and confining potentials. The potentials are designed to produces a band insulating state (low heat capacity) at the trap center, and a metallic state (high heat capacity) at the periphery. The metal "cools" the central band insulator by extracting out the excess entropy. The central band insulator can be turned into a superfluid by tuning an attractive interaction between the fermions. Crucially, the holographic lattice allows the emergent superfluid to have a high transition temperature - even twice that of the effective trap temperature. The scheme provides a promising route to a laboratory realization of a fermionic lattice superfluid, even while being adaptable to simulate other many body states.

Generating atomically sharp p -n junctions in graphene and testing quantum electron optics on the nanoscale

NASA Astrophysics Data System (ADS)

Bai, Ke-Ke; Zhou, Jiao-Jiao; Wei, Yi-Cong; Qiao, Jia-Bin; Liu, Yi-Wen; Liu, Hai-Wen; Jiang, Hua; He, Lin

2018-01-01

Creation of high-quality p -n junctions in graphene monolayer is vital in studying many exotic phenomena of massless Dirac fermions. However, even with the fast progress of graphene technology for more than ten years, it remains conspicuously difficult to generate nanoscale and atomically sharp p -n junctions in graphene. Here, we realized nanoscale p -n junctions with atomically sharp boundaries in graphene monolayer by using monolayer vacancy island of Cu surface. The generated sharp p -n junctions with the height as high as 660 meV isolate the graphene above the Cu monolayer vacancy island as nanoscale graphene quantum dots (GQDs) in a continuous graphene sheet. Massless Dirac fermions are confined by the p -n junctions for a finite time to form quasibound states in the GQDs. By using scanning tunneling microscopy, we observe resonances of quasibound states in the GQDs with various sizes and directly visualize effects of geometries of the GQDs on the quantum interference patterns of the quasibound states, which allow us to test the quantum electron optics based on graphene in atomic scale.

Probing Electronic States of Magnetic Semiconductors Using Atomic Scale Microscopy & Spectroscopy

DTIC Science & Technology

2013-12-01

the metal- insulator transition, a feature that has long been predicted theoretically. We showed that a similar picture is at play in magnetic doping of... magnetic atoms on the surface of a superconductor can be used as a versatile platform for creating a topological superconductor . These initial...topological superconductivity and Majorana fermions in a chain of magnetic atoms on the surface of a superconductor Students and postdocs supported

Statics and dynamics of atomic dark-bright solitons in the presence of impurities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Achilleos, V.; Frantzeskakis, D. J.; Kevrekidis, P. G.

2011-11-15

Adopting a mean-field description for a two-component atomic Bose-Einstein condensate, we study the statics and dynamics of dark-bright solitons in the presence of localized impurities. We use adiabatic perturbation theory to derive an equation of motion for the dark-bright soliton center. We show that, counterintuitively, an attractive (repulsive) delta-like impurity, acting solely on the bright-soliton component, induces an effective localized barrier (well) in the effective potential felt by the soliton; this way, dark-bright solitons are reflected from (transmitted through) attractive (repulsive) impurities. Our analytical results for the small-amplitude oscillations of solitons are found to be in good agreement with resultsmore » obtained via a Bogoliubov-de Gennes analysis and direct numerical simulations.« less

Characteristics of Matrix Metals in Which Fast Diffusion of Foreign Metallic Elements Occurs

NASA Astrophysics Data System (ADS)

Mae, Yoshiharu

2018-04-01

A few foreign elements are known to diffuse faster than the self-diffusion of the matrix metal. However, the characteristics of the matrix metal, which contribute to such fast diffusion remain unknown. In this study, the diffusion coefficients of various elements were plotted on a TC-YM diagram. The matrix metals that show fast diffusion are located in the low thermal conductivity range of the TC-YM diagram, while diffuser elements that undergo fast diffusion are mainly gulf elements such as Fe, Ni, Co, Cr, and Cu. The gulf elements are those that show the largest combination of thermal conductivity and Young's modulus. The great difference in the electron mobility between the matrix metal and diffuser elements generates a repulsive force between them, and the repulsive force—acting between the soft and large atoms of the matrix metal and the hard and small atoms of the diffuser elements—deforms the atoms of the matrix metal to open passageways for fast diffusion of diffuser elements.

Interaction potential between a helium atom and metal surfaces

NASA Technical Reports Server (NTRS)

Takada, Y.; Kohn, W.

1985-01-01

By employing an S-matrix theory for evanescent waves, the repulsive potential between a helium atom and corrugated metal surfaces has been calculated. P-wave interactions and intra-atomic correlation effects were found to be very important. The corrugation part of the interaction potential is much weaker than predicted by the effective-medium theory. Application to Cu, Ni, and Ag (110) surfaces gives good agreement with experiment without any adjustable parameters.

Atomic-scale visualization of surface-assisted orbital order

PubMed Central

Kim, Howon; Yoshida, Yasuo; Lee, Chi-Cheng; Chang, Tay-Rong; Jeng, Horng-Tay; Lin, Hsin; Haga, Yoshinori; Fisk, Zachary; Hasegawa, Yukio

2017-01-01

Orbital-related physics attracts growing interest in condensed matter research, but direct real-space access of the orbital degree of freedom is challenging. We report a first, real-space, imaging of a surface-assisted orbital ordered structure on a cobalt-terminated surface of the well-studied heavy fermion compound CeCoIn5. Within small tip-sample distances, the cobalt atoms on a cleaved (001) surface take on dumbbell shapes alternatingly aligned in the [100] and [010] directions in scanning tunneling microscopy topographies. First-principles calculations reveal that this structure is a consequence of the staggered dxz-dyz orbital order triggered by enhanced on-site Coulomb interaction at the surface. This so far overlooked surface-assisted orbital ordering may prevail in transition metal oxides, heavy fermion superconductors, and other materials. PMID:28948229

Dynamical Disentangling and Cooling of Atoms in Bilayer Optical Lattices

NASA Astrophysics Data System (ADS)

Kantian, A.; Langer, S.; Daley, A. J.

2018-02-01

We show how experimentally available bilayer lattice systems can be used to prepare quantum many-body states with exceptionally low entropy in one layer, by dynamically disentangling the two layers. This disentangling operation moves one layer—subsystem A —into a regime where excitations in A develop a single-particle gap. As a result, this operation maps directly to cooling for subsystem A , with entropy being shuttled to the other layer. For both bosonic and fermionic atoms, we study the corresponding dynamics showing that disentangling can be realized cleanly in ongoing experiments. The corresponding entanglement entropies are directly measurable with quantum gas microscopes, and, as a tool for producing lower-entropy states, this technique opens a range of applications beginning with simplifying production of magnetically ordered states of bosons and fermions.

Quantitative determination of pairing interactions for high-temperature superconductivity in cuprates

PubMed Central

Bok, Jin Mo; Bae, Jong Ju; Choi, Han-Yong; Varma, Chandra M.; Zhang, Wentao; He, Junfeng; Zhang, Yuxiao; Yu, Li; Zhou, X. J.

2016-01-01

A profound problem in modern condensed matter physics is discovering and understanding the nature of fluctuations and their coupling to fermions in cuprates, which lead to high-temperature superconductivity and the invariably associated strange metal state. We report the quantitative determination of normal and pairing self-energies, made possible by laser-based angle-resolved photoemission measurements of unprecedented accuracy and stability. Through a precise inversion procedure, both the effective interactions in the attractive d-wave symmetry and the repulsive part in the full symmetry are determined. The latter is nearly angle-independent. Near Tc, both interactions are nearly independent of frequency and have almost the same magnitude over the complete energy range of up to about 0.4 eV, except for a low-energy feature at around 50 meV that is present only in the repulsive part, which has less than 10% of the total spectral weight. Well below Tc, they both change similarly, with superconductivity-induced features at low energies. Besides finding the pairing self-energy and the attractive interactions for the first time, these results expose the central paradox of the problem of high Tc: how the same frequency-independent fluctuations can dominantly scatter at angles ±π/2 in the attractive channel to give d-wave pairing and lead to angle-independent repulsive scattering. The experimental results are compared with available theoretical calculations based on antiferromagnetic fluctuations, the Hubbard model, and quantum-critical fluctuations of the loop-current order. PMID:26973872

Thermalization after an interaction quench in the Hubbard model.

PubMed

Eckstein, Martin; Kollar, Marcus; Werner, Philipp

2009-07-31

We use nonequilibrium dynamical mean-field theory to study the time evolution of the fermionic Hubbard model after an interaction quench. Both in the weak-coupling and in the strong-coupling regime the system is trapped in quasistationary states on intermediate time scales. These two regimes are separated by a sharp crossover at U(c)dyn=0.8 in units of the bandwidth, where fast thermalization occurs. Our results indicate a dynamical phase transition which should be observable in experiments on trapped fermionic atoms.

Digital lattice gauge theories

NASA Astrophysics Data System (ADS)

Zohar, Erez; Farace, Alessandro; Reznik, Benni; Cirac, J. Ignacio

2017-02-01

We propose a general scheme for a digital construction of lattice gauge theories with dynamical fermions. In this method, the four-body interactions arising in models with 2 +1 dimensions and higher are obtained stroboscopically, through a sequence of two-body interactions with ancillary degrees of freedom. This yields stronger interactions than the ones obtained through perturbative methods, as typically done in previous proposals, and removes an important bottleneck in the road towards experimental realizations. The scheme applies to generic gauge theories with Lie or finite symmetry groups, both Abelian and non-Abelian. As a concrete example, we present the construction of a digital quantum simulator for a Z3 lattice gauge theory with dynamical fermionic matter in 2 +1 dimensions, using ultracold atoms in optical lattices, involving three atomic species, representing the matter, gauge, and auxiliary degrees of freedom, that are separated in three different layers. By moving the ancilla atoms with a proper sequence of steps, we show how we can obtain the desired evolution in a clean, controlled way.

Probing density and spin correlations in two-dimensional Hubbard model with ultracold fermions

NASA Astrophysics Data System (ADS)

Chan, Chun Fai; Drewes, Jan Henning; Gall, Marcell; Wurz, Nicola; Cocchi, Eugenio; Miller, Luke; Pertot, Daniel; Brennecke, Ferdinand; Koehl, Michael

2017-04-01

Quantum gases of interacting fermionic atoms in optical lattices is a promising candidate to study strongly correlated quantum phases of the Hubbard model such as the Mott-insulator, spin-ordered phases, or in particular d-wave superconductivity. We experimentally realise the two-dimensional Hubbard model by loading a quantum degenerate Fermi gas of 40 K atoms into a three-dimensional optical lattice geometry. High-resolution absorption imaging in combination with radiofrequency spectroscopy is applied to spatially resolve the atomic distribution in a single 2D layer. We investigate in local measurements of spatial correlations in both the density and spin sector as a function of filling, temperature and interaction strength. In the density sector, we compare the local density fluctuations and the global thermodynamic quantities, and in the spin sector, we observe the onset of non-local spin correlation, signalling the emergence of the anti-ferromagnetic phase. We would report our recent experimental endeavours to investigate further down in temperature in the spin sector.

Cooling schemes for two-component fermions in layered optical lattices

NASA Astrophysics Data System (ADS)

Goto, Shimpei; Danshita, Ippei

2017-12-01

Recently, a cooling scheme for ultracold atoms in a bilayer optical lattice has been proposed (A. Kantian et al., arXiv:1609.03579). In their scheme, the energy offset between the two layers is increased dynamically such that the entropy of one layer is transferred to the other layer. Using the full-Hilbert-space approach, we compute cooling dynamics subjected to the scheme in order to show that their scheme fails to cool down two-component fermions. We develop an alternative cooling scheme for two-component fermions, in which the spin-exchange interaction of one layer is significantly reduced. Using both full-Hilbert-space and matrix-product-state approaches, we find that our scheme can decrease the temperature of the other layer by roughly half.

Quench-induced breathing mode of one-dimensional Bose gases.

PubMed

Fang, Bess; Carleo, Giuseppe; Johnson, Aisling; Bouchoule, Isabelle

2014-07-18

We measure the position- and momentum-space breathing dynamics of trapped one-dimensional Bose gases at finite temperature. The profile in real space reveals sinusoidal width oscillations whose frequency varies continuously through the quasicondensate to ideal Bose gas crossover. A comparison with theoretical models taking temperature into account is provided. In momentum space, we report the first observation of a frequency doubling in the quasicondensate regime, corresponding to a self-reflection mechanism due to the repulsive interactions. Such a mechanism is predicted for a fermionized system, and has not been observed to date. The disappearance of the frequency doubling through the crossover is mapped out experimentally, giving insights into the dynamics of the breathing evolution.

Quench-Induced Breathing Mode of One-Dimensional Bose Gases

NASA Astrophysics Data System (ADS)

Fang, Bess; Carleo, Giuseppe; Johnson, Aisling; Bouchoule, Isabelle

2014-07-01

We measure the position- and momentum-space breathing dynamics of trapped one-dimensional Bose gases at finite temperature. The profile in real space reveals sinusoidal width oscillations whose frequency varies continuously through the quasicondensate to ideal Bose gas crossover. A comparison with theoretical models taking temperature into account is provided. In momentum space, we report the first observation of a frequency doubling in the quasicondensate regime, corresponding to a self-reflection mechanism due to the repulsive interactions. Such a mechanism is predicted for a fermionized system, and has not been observed to date. The disappearance of the frequency doubling through the crossover is mapped out experimentally, giving insights into the dynamics of the breathing evolution.

Quasi-one-dimensional spin-orbit- and Rabi-coupled bright dipolar Bose-Einstein-condensate solitons

NASA Astrophysics Data System (ADS)

Chiquillo, Emerson

2018-01-01

We study the formation of stable bright solitons in quasi-one-dimensional (quasi-1D) spin-orbit- (SO-) and Rabi-coupled two pseudospinor dipolar Bose-Einstein condensates (BECs) of 164Dy atoms in the presence of repulsive contact interactions. As a result of the combined attraction-repulsion effect of both interactions and the addition of SO and Rabi couplings, two kinds of ground states in the form of self-trapped bright solitons can be formed, a plane-wave soliton (PWS) and a stripe soliton (SS). These quasi-1D solitons cannot exist in a condensate with purely repulsive contact interactions and SO and Rabi couplings (no dipole). Neglecting the repulsive contact interactions, our findings also show the possibility of creating PWSs and SSs. When the strengths of the two interactions are close to each other, the SS develops an oscillatory instability indicating a possibility of a breather solution, eventually leading to its destruction. We also obtain a phase diagram showing regions where the solution is a PWS or SS.

Nuclear Stability and Nucleon-Nucleon Interactions in Introductory and General Chemistry Textbooks

ERIC Educational Resources Information Center

Millevolte, Anthony

2010-01-01

The nucleus is a highly dense and highly charged substructure of atoms. In the nuclei of all atoms beyond hydrogen, multiple protons are in close proximity to each other in spite of strong electrostatic repulsions between them. The attractive internucleon strong force is described and its origin explained by using a simple quark model for the…

Long-lived trimers in a quasi-two-dimensional Fermi system

NASA Astrophysics Data System (ADS)

Laird, Emma K.; Kirk, Thomas; Parish, Meera M.; Levinsen, Jesper

2018-04-01

We consider the problem of three distinguishable fermions confined to a quasi-two-dimensional (quasi-2D) geometry, where there is a strong harmonic potential in one direction. We go beyond previous theoretical work and investigate the three-body bound states (trimers) for the case where the two-body short-range interactions between fermions are unequal. Using the scattering parameters from experiments on ultracold 6Li atoms, we calculate the trimer spectrum throughout the crossover from two to three dimensions. We find that the deepest Efimov trimer in the 6Li system is unaffected by realistic quasi-2D confinements, while the first excited trimer smoothly evolves from a three-dimensional-like Efimov trimer to an extended 2D-like trimer as the attractive interactions are decreased. We furthermore compute the excited trimer wave function and quantify the stability of the trimer against decay into a dimer and an atom by determining the probability that three fermions approach each other at short distances. Our results indicate that the lifetime of the trimer can be enhanced by at least an order of magnitude in the quasi-2D geometry, thus opening the door to realizing long-lived trimers in three-component Fermi gases.

Strongly correlated materials.

PubMed

Morosan, Emilia; Natelson, Douglas; Nevidomskyy, Andriy H; Si, Qimiao

2012-09-18

Strongly correlated materials are profoundly affected by the repulsive electron-electron interaction. This stands in contrast to many commonly used materials such as silicon and aluminum, whose properties are comparatively unaffected by the Coulomb repulsion. Correlated materials often have remarkable properties and transitions between distinct, competing phases with dramatically different electronic and magnetic orders. These rich phenomena are fascinating from the basic science perspective and offer possibilities for technological applications. This article looks at these materials through the lens of research performed at Rice University. Topics examined include: Quantum phase transitions and quantum criticality in "heavy fermion" materials and the iron pnictide high temperature superconductors; computational ab initio methods to examine strongly correlated materials and their interface with analytical theory techniques; layered dichalcogenides as example correlated materials with rich phases (charge density waves, superconductivity, hard ferromagnetism) that may be tuned by composition, pressure, and magnetic field; and nanostructure methods applied to the correlated oxides VO₂ and Fe₃O₄, where metal-insulator transitions can be manipulated by doping at the nanoscale or driving the system out of equilibrium. We conclude with a discussion of the exciting prospects for this class of materials. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Bose-Einstein condensate & degenerate Fermi cored dark matter halos

NASA Astrophysics Data System (ADS)

Chung, W.-J.; Nelson, L. A.

2018-06-01

There has been considerable interest in the last several years in support of the idea that galaxies and clusters could have highly condensed cores of dark matter (DM) within their central regions. In particular, it has been suggested that dark matter could form Bose-Einstein condensates (BECs) or degenerate Fermi cores. We examine these possibilities under the assumption that the core consists of highly condensed DM (either bosons or fermions) that is embedded in a diffuse envelope (e.g., isothermal sphere). The novelty of our approach is that we invoke composite polytropes to model spherical collisionless structures in a way that is physically intuitive and can be generalized to include other equations of state (EOSs). Our model is very amenable to the analysis of BEC cores (composed of ultra-light bosons) that have been proposed to resolve small-scale CDM anomalies. We show that the analysis can readily be applied to bosons with or without small repulsive self-interactions. With respect to degenerate Fermi cores, we confirm that fermionic particle masses between 1—1000 keV are not excluded by the observations. Finally, we note that this approach can be extended to include a wide range of EOSs in addition to multi-component collisionless systems.

Fermion superfluid with hybridized s- and p-wave pairings

NASA Astrophysics Data System (ADS)

Zhou, LiHong; Yi, Wei; Cui, XiaoLing

2017-12-01

Ever since the pioneering work of Bardeen, Cooper and Schrieffer in the 1950s, exploring novel pairing mechanisms for fermion superfluids has become one of the central tasks in modern physics. Here, we investigate a new type of fermion superfluid with hybridized s- and p-wave pairings in an ultracold spin-1/2 Fermi gas. Its occurrence is facilitated by the co-existence of comparable s- and p-wave interactions, which is realizable in a two-component 40K Fermi gas with close-by s- and p-wave Feshbach resonances. The hybridized superfluid state is stable over a considerable parameter region on the phase diagram, and can lead to intriguing patterns of spin densities and pairing fields in momentum space. In particular, it can induce a phase-locked p-wave pairing in the fermion species that has no p-wave interactions. The hybridized nature of this novel superfluid can also be confirmed by measuring the s- and p-wave contacts, which can be extracted from the high-momentum tail of the momentum distribution of each spin component. These results enrich our knowledge of pairing superfluidity in Fermi systems, and open the avenue for achieving novel fermion superfluids with multiple partial-wave scatterings in cold atomic gases.

Transport properties for a mixture of the ablation products C, C2, and C3

NASA Technical Reports Server (NTRS)

Biolsi, L.; Fenton, J.; Owenson, B.

1981-01-01

The ablation of carbon-phenolic heat shields upon entry into the atmosphere of one of the outer planets leads to the injection of large amounts of C, C2, and C3 into the shock layer. These species must be included in the calculation of transport properties in the shock layer. The kinetic theory of gases has been used to obtain accurate results for the transport properties of monatomic carbon. The Hulburt-Hirschelder potential, the most accurate general purpose atom-atom potential for states with an attractive minimum, was used to represent such states and repulsive states were represented by fitting quantum mechanical potential energy curves with the exponential repulsive potential. These results were orientation averaged according to the peripheral force model to obtain transport collision integrals for the C-C2 and C2-C2 interaction. Results for C3 were obtained by ignoring the presence of the central carbon atom. The thermal conductivity, viscosity, and diffusion coefficients for pure C, C2, and C3, and for mixtures of these gases, were then calculated from 1000 K - 25,000 K.

Ab initio calculation of atomic interactions on Al(110): implications for epitaxial growth

NASA Astrophysics Data System (ADS)

Fichthorn, Kristen; Tiwary, Yogesh

2007-03-01

Using first-principles calculations based on density-functional theory, we resolved atomic interactions between adsorbed Al atoms on Al(110). Relevant pair and trio interactions were quantified. We find that pair interactions extend to the third in-channel and second cross-channel neighbor on the anisotropic (110) surface. Beyond these distances, pair interactions are negligible. The nearest-neighbor interaction in the in-channel direction is attractive, but nearest-neighbor cross-channel interaction is repulsive. While nearest-neighbor, cross-channel repulsion does not support the experimental observation of 3D hut formation in Al/Al(110) homoepitaxial growth [1], we find that trio interactions can be significant and attractive and they support cross-channel bonding. The pair and trio interactions have direct and indirect components. We have quantified the electronic and elastic components of the indirect, substrate-mediated interactions. We also probe the influence of these interactions on the energy barriers for adatom hopping. [1] F. Buatier de Mongeot, W. Zhu, A. Molle, R. Buzio, C. Boragno, U. Valbusa, E. Wang, and Z. Zhang, Phys. Rev. Lett. 91, 016102 (2003).

Anomalous Protein-Protein Interactions in Multivalent Salt Solution.

PubMed

Pasquier, Coralie; Vazdar, Mario; Forsman, Jan; Jungwirth, Pavel; Lund, Mikael

2017-04-13

The stability of aqueous protein solutions is strongly affected by multivalent ions, which induce ion-ion correlations beyond the scope of classical mean-field theory. Using all-atom molecular dynamics (MD) and coarse grained Monte Carlo (MC) simulations, we investigate the interaction between a pair of protein molecules in 3:1 electrolyte solution. In agreement with available experimental findings of "reentrant protein condensation", we observe an anomalous trend in the protein-protein potential of mean force with increasing electrolyte concentration in the order: (i) double-layer repulsion, (ii) ion-ion correlation attraction, (iii) overcharge repulsion, and in excess of 1:1 salt, (iv) non Coulombic attraction. To efficiently sample configurational space we explore hybrid continuum solvent models, applicable to many-protein systems, where weakly coupled ions are treated implicitly, while strongly coupled ones are treated explicitly. Good agreement is found with the primitive model of electrolytes, as well as with atomic models of protein and solvent.

Threshold singularities in a Fermi gas with attractive potential in one dimension

DOE PAGES

Schlottmann, P.; Zvyagin, A. A.

2015-01-15

We consider the one-dimensional gas of fermions with spin S interacting via an attractive δ-function potential using the Bethe Ansatz solution. In zero magnetic field the atoms form bound states of N=2S + 1 fermions, i.e. generalized Cooper states with each atom having a different spin component. For low energy excitations the system is a Luttinger liquid and is properly described by a conformal field theory with conformal charge c=1. The linear dispersion of a Luttinger liquid is asymptotically exact in the low-energy limit where the band curvature terms in the dispersion are irrelevant. For higher energy excitations, however, themore » spectral function displays deviations in the neighborhood of the single-particle (hole) energy, which can be described by an effective X-ray edge type model. Using the Bethe Ansatz solution we obtain expressions for the critical exponents for the single-particle (hole) Green’s function. This model can be relevant in the context of ultracold atoms with effective total spin S confined to an elongated optical trap.« less

Characterizing the antiferromagnetic ordering of fermions in a compensated optical lattice

NASA Astrophysics Data System (ADS)

Duarte, P. M.; Hart, R. A.; Yang, T. L.; Liu, X.; Hulet, R. G.; Paiva, T. C. L.; Huse, D.; Scalettar, R.; Trivedi, N.

2014-05-01

We realize the Fermi-Hubbard model with fermionic 6Li atoms in a three-dimensional, red-detuned optical lattice. The lattice is compensated by the addition of three blue-detuned gaussian beams which overlap each of the lattice laser beams, but are not retro-reflected. Using the compensated lattice potential, we have reached temperatures low enough to produce antiferromagnetic (AF) spin correlations, which we detect via Bragg scattering of light. The variation of the measured AF correlations as a function of the Hubbard interaction strength, U / t , provides a way to determine the temperature of the atoms in the lattice by comparison with quantum Monte Carlo calculations. This method suggests our temperature is in the range of 2-3 times the Néel ordering temperature. In this poster we present our Bragg scattering results along with our studies of the effect of the compensating potential in helping us cool the atoms in the lattice and also enlarge the size of the AF phase. Work supported by DARPA, ONR, NSF and The Welch Foundation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

This report contains viewgraphs on the following topics. The advanced light source U8 undulator beamline, 20--300 eV; gas-phase actinide studies with synchrotron radiation; atomic structure calculations for heavy atoms; flux growth of single crystal uranium intermetallics: Extension to transuranics; x-ray absorption near-edge structure studies of actinide compounds; surface as a new stage for studying actinides: Theoretical study of the surface electronic structure of uranium; magnetic x-ray scattering experiments at resonant energies; beamline instruments for radioactive materials; the search for x-ray absorption magnetic circular dichroism in actinide materials: preliminary experiments using UFe[sub 2] and U-S; the laser plasma laboratory light source:more » a source of preliminary transuranic data; electron spectroscopy of heavy fermion actinide materials; study of thin layers of actinides. Present status and future use of synchrotron radiation; electronic structure and correlated-electron theory for actinide materials; and heavy fermion and kondo phenomena in actinide materials.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

This report contains viewgraphs on the following topics. The advanced light source U8 undulator beamline, 20--300 eV; gas-phase actinide studies with synchrotron radiation; atomic structure calculations for heavy atoms; flux growth of single crystal uranium intermetallics: Extension to transuranics; x-ray absorption near-edge structure studies of actinide compounds; surface as a new stage for studying actinides: Theoretical study of the surface electronic structure of uranium; magnetic x-ray scattering experiments at resonant energies; beamline instruments for radioactive materials; the search for x-ray absorption magnetic circular dichroism in actinide materials: preliminary experiments using UFe{sub 2} and U-S; the laser plasma laboratory light source:more » a source of preliminary transuranic data; electron spectroscopy of heavy fermion actinide materials; study of thin layers of actinides. Present status and future use of synchrotron radiation; electronic structure and correlated-electron theory for actinide materials; and heavy fermion and kondo phenomena in actinide materials.« less

Hidden magnetism in periodically modulated one dimensional dipolar fermions

NASA Astrophysics Data System (ADS)

Fazzini, S.; Montorsi, A.; Roncaglia, M.; Barbiero, L.

2017-12-01

The experimental realization of time-dependent ultracold lattice systems has paved the way towards the implementation of new Hubbard-like Hamiltonians. We show that in a one-dimensional two-components lattice dipolar Fermi gas the competition between long range repulsion and correlated hopping induced by periodically modulated on-site interaction allows for the formation of hidden magnetic phases, with degenerate protected edge modes. The magnetism, characterized solely by string-like nonlocal order parameters, manifests in the charge and/or in the spin degrees of freedom. Such behavior is enlighten by employing Luttinger liquid theory and numerical methods. The range of parameters for which hidden magnetism is present can be reached by means of the currently available experimental setups and probes.

Atomic-batched tensor decomposed two-electron repulsion integrals

NASA Astrophysics Data System (ADS)

Schmitz, Gunnar; Madsen, Niels Kristian; Christiansen, Ove

2017-04-01

We present a new integral format for 4-index electron repulsion integrals, in which several strategies like the Resolution-of-the-Identity (RI) approximation and other more general tensor-decomposition techniques are combined with an atomic batching scheme. The 3-index RI integral tensor is divided into sub-tensors defined by atom pairs on which we perform an accelerated decomposition to the canonical product (CP) format. In a first step, the RI integrals are decomposed to a high-rank CP-like format by repeated singular value decompositions followed by a rank reduction, which uses a Tucker decomposition as an intermediate step to lower the prefactor of the algorithm. After decomposing the RI sub-tensors (within the Coulomb metric), they can be reassembled to the full decomposed tensor (RC approach) or the atomic batched format can be maintained (ABC approach). In the first case, the integrals are very similar to the well-known tensor hypercontraction integral format, which gained some attraction in recent years since it allows for quartic scaling implementations of MP2 and some coupled cluster methods. On the MP2 level, the RC and ABC approaches are compared concerning efficiency and storage requirements. Furthermore, the overall accuracy of this approach is assessed. Initial test calculations show a good accuracy and that it is not limited to small systems.

Atomic-batched tensor decomposed two-electron repulsion integrals.

PubMed

Schmitz, Gunnar; Madsen, Niels Kristian; Christiansen, Ove

2017-04-07

We present a new integral format for 4-index electron repulsion integrals, in which several strategies like the Resolution-of-the-Identity (RI) approximation and other more general tensor-decomposition techniques are combined with an atomic batching scheme. The 3-index RI integral tensor is divided into sub-tensors defined by atom pairs on which we perform an accelerated decomposition to the canonical product (CP) format. In a first step, the RI integrals are decomposed to a high-rank CP-like format by repeated singular value decompositions followed by a rank reduction, which uses a Tucker decomposition as an intermediate step to lower the prefactor of the algorithm. After decomposing the RI sub-tensors (within the Coulomb metric), they can be reassembled to the full decomposed tensor (RC approach) or the atomic batched format can be maintained (ABC approach). In the first case, the integrals are very similar to the well-known tensor hypercontraction integral format, which gained some attraction in recent years since it allows for quartic scaling implementations of MP2 and some coupled cluster methods. On the MP2 level, the RC and ABC approaches are compared concerning efficiency and storage requirements. Furthermore, the overall accuracy of this approach is assessed. Initial test calculations show a good accuracy and that it is not limited to small systems.

Lorentz and CPT Tests with Atoms

NASA Astrophysics Data System (ADS)

Vargas Silva, Arnaldo J.

The prospects for using atomic-spectroscopy experiments to test Lorentz and CPT symmetry are investigated. Phenomenological models for Lorentz violation studied in this work include ones with contributions from all quadratic operators for a Dirac fermion in the Lagrange density of the Standard-Model Extension (SME), without restriction on the operator mass dimension. The systems considered include atoms composed of conventional matter, antimatter, and second-generation particles. Generic expressions for the Lorentz-violating energy shifts applicable to a broad range of atomic transitions are obtained. Signals for Lorentz violation that can in principle be studied in spectroscopic experiments are identified from the theoretical corrections to the spectrum. Some of these signals include sidereal and annual variations of atomic transition frequencies measured in a laboratory on the surface of the Earth. Other possibilities include effects produced by changing the orientation of the applied magnetic field or by realizing space-based experiments. Discrepancies in the experimental values for fundamental constants and energy levels based on self-consistent predictions from the Standard Model also offer potential signals for Lorentz violation. The sensitivities of different experiments to distinct sets of coefficients for Lorentz violation are considered. Using atoms composed of different particle species allows measurements of coefficients for Lorentz violation in different fermion sectors of the SME. Experiments comparing hydrogen and antihydrogen can discriminate between coefficients for Lorentz violation that are associated with CPT-odd or CPT-even operators. Additionally, certain systems and transitions are more sensitive to nonminimal operators, while others are particularly sensitive to minimal ones.

Rydberg dressing of atoms in optical lattices

NASA Astrophysics Data System (ADS)

Macrı, T.; Pohl, T.

2014-01-01

We study atoms in optical lattices whose electronic ground state is off-resonantly coupled to a highly excited state with strong binary interactions. We present a time-dependent treatment of the resulting quantum dynamics, which—contrary to recent predictions [36 Li, Ates, and Lesanovsky, Phys. Rev. Lett. 110, 213005 (2013), 10.1103/PhysRevLett.110.213005]—proves that the strong repulsion between the weakly admixed Rydberg states does not lead to atomic trap loss. This finding provides an important basis for creating and manipulating coherent long-range interactions in optical lattice experiments.

Silicene on Ag(1 1 1): Geometric and electronic structures of a new honeycomb material of Si

NASA Astrophysics Data System (ADS)

Takagi, Noriaki; Lin, Chun-Liang; Kawahara, Kazuaki; Minamitani, Emi; Tsukahara, Noriyuki; Kawai, Maki; Arafune, Ryuichi

2015-02-01

Silicene, a two-dimensional honeycomb sheet consisting of Si atoms, has attracted much attention as a new low-dimensional material because it gains various fascinating characteristics originating from the combination of Dirac fermion features with spin-orbit coupling. The novel properties such as the quantum spin Hall effect and the compatibility with the current Si device technologies have fueled competition to realize the silicene. This review article focuses on the geometric and electronic structures of silicene grown on Ag(1 1 1) investigated by scanning tunneling microcopy (STM), low energy electron diffraction (LEED) and density functional theory (DFT) calculations. The silicene on Ag(1 1 1) takes locally-buckled structure in which the Si atoms are displaced perpendicularly to the basal plane. As a result, several superstructures such as 4 × 4,√{ 13 } ×√{ 13 } R 13.9 °, 4 /√{ 3 } × 4 /√{ 3 } , and etc. emerge. The atomic arrangement of the 4 × 4 silicene has been determined by STM, DFT calculations and LEED dynamical analysis, while the other superstructures remain to be fully-resolved. In the 4 × 4 silicene, Si atoms are arranged to form a buckled honeycomb structure where six Si atoms of 18 Si atoms in the unit cell are displaced vertically. The displacements lead to the vertical shift of the substrate Ag atoms, indicating the non-negligible coupling at the interface between the silicene layer and the substrate. The interface coupling significantly modifies the electronic structure of the 4 × 4 silicene. No Landau level sequences were observed by scanning tunneling spectroscopy (STS) with magnetic fields applied perpendicularly to the sample surface. The DFT calculations showed that the π and π∗ bands derived from the Si 3pz are hybridized with the Ag electronic states, leading to the drastic modification in the band structure and then the absence of Dirac fermion features together with the two-dimensionality in the electronic states. These findings demonstrate that the strong coupling at the interface causes the symmetry breaking for the 4 × 4 silicene and as a result the disappearance of Dirac fermion features. The geometric and electronic structures of other superstructures are also discussed.

Majorana edge States in atomic wires coupled by pair hopping.

PubMed

Kraus, Christina V; Dalmonte, Marcello; Baranov, Mikhail A; Läuchli, Andreas M; Zoller, P

2013-10-25

We present evidence for Majorana edge states in a number conserving theory describing a system of spinless fermions on two wires that are coupled by pair hopping. Our analysis is based on a combination of a qualitative low energy approach and numerical techniques using the density matrix renormalization group. In addition, we discuss an experimental realization of pair-hopping interactions in cold atom gases confined in optical lattices.

Repulsive hydration forces between calcite surfaces and their effect on the brittle strength of calcite-bearing rocks

NASA Astrophysics Data System (ADS)

Røyne, Anja; Dalby, Kim N.; Hassenkam, Tue

2015-06-01

The long-term mechanical strength of calcite-bearing rocks is highly dependent on the presence and nature of pore fluids, and it has been suggested that the observed effects are due to changes in nanometer-scale surface forces near fracture tips and grain contacts. In this letter, we present measurements of forces between two calcite surfaces in air and water-glycol mixtures using the atomic force microscope. We show a time- and load-dependent adhesion at low water concentrations and a strong repulsion in the presence of water, which is most likely due to hydration of the strongly hydrophilic calcite surfaces. We argue that this hydration repulsion can explain the commonly observed water-induced decrease in strength in calcitic rocks and single calcite crystals. Furthermore, this relatively simple experimental setup may serve as a useful tool for analyzing surface forces in other mineral-fluid combinations.

Direct quantitative measurement of the C═O⋅⋅⋅H–C bond by atomic force microscopy

PubMed Central

Kawai, Shigeki; Nishiuchi, Tomohiko; Kodama, Takuya; Spijker, Peter; Pawlak, Rémy; Meier, Tobias; Tracey, John; Kubo, Takashi; Meyer, Ernst; Foster, Adam S.

2017-01-01

The hydrogen atom—the smallest and most abundant atom—is of utmost importance in physics and chemistry. Although many analysis methods have been applied to its study, direct observation of hydrogen atoms in a single molecule remains largely unexplored. We use atomic force microscopy (AFM) to resolve the outermost hydrogen atoms of propellane molecules via very weak C═O⋅⋅⋅H–C hydrogen bonding just before the onset of Pauli repulsion. The direct measurement of the interaction with a hydrogen atom paves the way for the identification of three-dimensional molecules such as DNAs and polymers, building the capabilities of AFM toward quantitative probing of local chemical reactivity. PMID:28508080

Metal-atom Interactions and Clustering in Organic Semiconductor Systems

NASA Astrophysics Data System (ADS)

Tomita, Yoko; Park, Tea-uk; Nakayama, Takashi

2017-07-01

The interatomic interactions and clustering of metal atoms have been studied by first-principles calculations in graphene, pentacene, and polyacetylene as representative organic systems. It is shown that long-range repulsive Coulomb interaction appears between metal atoms with small electronegativity such as Al due to their ionization on host organic molecules, inducing their scattered distribution in organic systems. On the other hand, metal atoms with large electronegativity such as Au are weakly bonded to organic molecules, easily diffuse in molecular solids, and prefer to combine with each other owing to their short-range strong metallic-bonding interaction, promoting metal cluster generation in organic systems.

Controlled parity switch of persistent currents in quantum ladders

NASA Astrophysics Data System (ADS)

Filippone, Michele; Bardyn, Charles-Edouard; Giamarchi, Thierry

2018-05-01

We investigate the behavior of persistent currents for a fixed number of noninteracting fermions in a periodic quantum ladder threaded by Aharonov-Bohm and transverse magnetic fluxes Φ and χ . We show that the coupling between ladder legs provides a way to effectively change the ground-state fermion-number parity, by varying χ . Specifically, we demonstrate that varying χ by 2 π (one flux quantum) leads to an apparent fermion-number parity switch. We find that persistent currents exhibit a robust 4 π periodicity as a function of χ , despite the fact that χ →χ +2 π leads to modifications of order 1 /N of the energy spectrum, where N is the number of sites in each ladder leg. We show that these parity-switch and 4 π periodicity effects are robust with respect to temperature and disorder, and outline potential physical realizations using cold atomic gases and photonic lattices, for bosonic analogs of the effects.

Potential Energy Curves and Transport Properties for the Interaction of He with Other Ground-state Atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry; Stallcop, James R.; Levin, Eugene; Arnold, Jim (Technical Monitor)

2001-01-01

The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.

Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields

DOE PAGES

Van Vleet, Mary J.; Misquitta, Alston J.; Stone, Anthony J.; ...

2016-06-23

Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones or Born-Mayer forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of inter-molecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater-ISA methodology yields a more accurate, transferable, andmore » robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born-Mayer approaches. Lastly, we show how this methodology can be adapted to yield the standard Born-Mayer functional form while still retaining many of the advantages of the Slater-ISA approach.« less

First-principles investigation on the composition of Ni-Si precipitates formed in irradiated stainless steels

NASA Astrophysics Data System (ADS)

Chen, Dongyue; Murakami, Kenta; Dohi, Kenji; Nishida, Kenji; Ohnuma, Toshiharu; Soneda, Naoki; Li, Zhengcao; Liu, Li; Sekimura, Naoto

2017-10-01

Recent atom probe tomography (APT) study has revealed the complicated nature of Ni-Si precipitates in irradiated stainless steels. Although Ni3Si γ‧ phase has been confirmed under transmission electron microscopy (TEM), the Ni/Si ratio of the precipitates detected by APT is smaller than its theoretical value 3. An interpretation of the APT results is provided in this work by considering the lattice defects in the Ni3Si γ‧ phase. Using first principles calculations, Si substitutions on Ni sites were found to be the most thermodynamically stable among all the single defects considered here. Although two such substitutional defects are repulsive to each other, the repulsion decreases quickly as their separation distance grows. By keeping a large enough distance between each other, multiple Si substitutions can appear at high densities in the γ‧ phase, which can be one important contributor to the small Ni/Si atom ratio in Ni-Si precipitates observed by APT.

Non-Equilibrium Dynamics of Fermi Gases Near A Scattering Resonance

NASA Astrophysics Data System (ADS)

Trotzky, S.; Luciuk, C.; Smale, S.; Beattie, S.; Taylor, E.; Enss, T.; Zhang, Shizhong; Thywissen, J. H.

2015-05-01

We present recent dynamic measurements of fermionic potassium (40K) near Fano-Feshbach scattering resonances. In our experiments, we start with a weakly or non-interacting Fermi gas and initiate strong interactions on a timescale that is fast compared to the equilibration mechanisms in the system quasi-instantaneous quench. Equally fast measurements allow us to follow the non-equilibrium many-body dynamics. First, we discuss time-resolved radio-frequency (rf) spectroscopy, and its use to probe the evolution of the short-range part of the many-body wave function - i.e., the contact. Second, we discuss spin-echo measurements that reveal the nature of transverse spin transport. Most recently, we have studied a Fermi gas with repulsive interactions in the metastable upper branch of the energy spectrum near a s-wave scattering resonance.

Entangled Dynamics in Macroscopic Quantum Tunneling of Bose-Einstein Condensates

NASA Astrophysics Data System (ADS)

Alcala, Diego A.; Glick, Joseph A.; Carr, Lincoln D.

2017-05-01

Tunneling of a quasibound state is a nonsmooth process in the entangled many-body case. Using time-evolving block decimation, we show that repulsive (attractive) interactions speed up (slow down) tunneling. While the escape time scales exponentially with small interactions, the maximization time of the von Neumann entanglement entropy between the remaining quasibound and escaped atoms scales quadratically. Stronger interactions require higher-order corrections. Entanglement entropy is maximized when about half the atoms have escaped.

Density and glass forming ability in amorphous atomic alloys: The role of the particle softness

DOE Office of Scientific and Technical Information (OSTI.GOV)

Douglass, Ian; Hudson, Toby; Harrowell, Peter

A key property of glass forming alloys, the anomalously small volume difference with respect to the crystal, is shown to arise as a direct consequence of the soft repulsive potentials between metals. This feature of the inter-atomic potential is demonstrated to be responsible for a significant component of the glass forming ability of alloys due to the decrease in the enthalpy of fusion and the associated depression of the freezing point.

Optical Lattice Bose-Einstein Condensates and the dd Fusion - Iwamura Connection

NASA Astrophysics Data System (ADS)

Chubb, Talbot

2003-03-01

My conjecture: LENR dd fusion occurs in PdDx when a subset of the interstitial deuterons occupy tetrahedral sites in a PdDx crystallite. The tetrahedral deuterons(d's), which occupy shallow potential wells, behave as a superfluid, similar to ultracold Na atoms in shallow-well optical traps, as modeled by Jaksch et al.(D. Jaksch, et al, Phys. Rev. Lett., 81, 3108 (1998).) The tetrahedral d's form a deuteron (d) subsystem, which is neutralized by an electron subsystem containing an equal number of electrons. In the superfluid all the properties of each quasiparticle d are partitioned among N_s_i_te equivalent sites. The partitioning of the d point charge reduces the Coulomb self-repulsion within each quasiparticle pair, which causes wave function overlap at large N_s_i_t_e, allowing d-d fusion. Similarly, partitioning of the point charge of each single quasiparticle d reduces the Coulomb repulsion between it and an obstructing impurity atom, which causes wave function overlap between quasiparticle and atom at large N_s_i_t_e, allowing transmutation of the impurity atom. The Iwamura reaction(Y. Iwamura, et al, Japan J. of Appl. Physics, 41A, 4642 (2002).) is 4 ^2D^+_B_l_o_ch + 4 e^-_B_l_o_ch + ^1^3^3Cs arrow ^1^4^1Pr, with the reaction energy incoherently transferred to the lattice.

The role of atomic level steric effects and attractive forces in protein folding.

PubMed

Lammert, Heiko; Wolynes, Peter G; Onuchic, José N

2012-02-01

Protein folding into tertiary structures is controlled by an interplay of attractive contact interactions and steric effects. We investigate the balance between these contributions using structure-based models using an all-atom representation of the structure combined with a coarse-grained contact potential. Tertiary contact interactions between atoms are collected into a single broad attractive well between the C(β) atoms between each residue pair in a native contact. Through the width of these contact potentials we control their tolerance for deviations from the ideal structure and the spatial range of attractive interactions. In the compact native state dominant packing constraints limit the effects of a coarse-grained contact potential. During folding, however, the broad attractive potentials allow an early collapse that starts before the native local structure is completely adopted. As a consequence the folding transition is broadened and the free energy barrier is decreased. Eventually two-state folding behavior is lost completely for systems with very broad attractive potentials. The stabilization of native-like residue interactions in non-perfect geometries early in the folding process frequently leads to structural traps. Global mirror images are a notable example. These traps are penalized by the details of the repulsive interactions only after further collapse. Successful folding to the native state requires simultaneous guidance from both attractive and repulsive interactions. Copyright © 2011 Wiley Periodicals, Inc.

From hydration repulsion to dry adhesion between asymmetric hydrophilic and hydrophobic surfaces

PubMed Central

Kanduč, Matej; Netz, Roland R.

2015-01-01

Using all-atom molecular dynamics (MD) simulations at constant water chemical potential in combination with basic theoretical arguments, we study hydration-induced interactions between two overall charge-neutral yet polar planar surfaces with different wetting properties. Whether the water film between the two surfaces becomes unstable below a threshold separation and cavitation gives rise to long-range attraction, depends on the sum of the two individual surface contact angles. Consequently, cavitation-induced attraction also occurs for a mildly hydrophilic surface interacting with a very hydrophobic surface. If both surfaces are very hydrophilic, hydration repulsion dominates at small separations and direct attractive force contribution can—if strong enough—give rise to wet adhesion in this case. In between the regimes of cavitation-induced attraction and hydration repulsion we find a narrow range of contact angle combinations where the surfaces adhere at contact in the absence of cavitation. This dry adhesion regime is driven by direct surface–surface interactions. We derive simple laws for the cavitation transition as well as for the transition between hydration repulsion and dry adhesion, which favorably compare with simulation results in a generic adhesion state diagram as a function of the two surface contact angles. PMID:26392526

Crystallized and amorphous vortices in rotating atomic-molecular Bose-Einstein condensates

PubMed Central

Liu, Chao-Fei; Fan, Heng; Gou, Shih-Chuan; Liu, Wu-Ming

2014-01-01

Vortex is a topological defect with a quantized winding number of the phase in superfluids and superconductors. Here, we investigate the crystallized (triangular, square, honeycomb) and amorphous vortices in rotating atomic-molecular Bose-Einstein condensates (BECs) by using the damped projected Gross-Pitaevskii equation. The amorphous vortices are the result of the considerable deviation induced by the interaction of atomic-molecular vortices. By changing the atom-molecule interaction from attractive to repulsive, the configuration of vortices can change from an overlapped atomic-molecular vortices to carbon-dioxide-type ones, then to atomic vortices with interstitial molecular vortices, and finally into independent separated ones. The Raman detuning can tune the ratio of the atomic vortex to the molecular vortex. We provide a phase diagram of vortices in rotating atomic-molecular BECs as a function of Raman detuning and the strength of atom-molecule interaction. PMID:24573303

Te homogeneous precipitation in Ge dislocation loop vicinity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perrin Toinin, J.; Portavoce, A., E-mail: alain.portavoce@im2np.fr; Texier, M.

2016-06-06

High resolution microscopies were used to study the interactions of Te atoms with Ge dislocation loops, after a standard n-type doping process in Ge. Te atoms neither segregate nor precipitate on dislocation loops, but form Te-Ge clusters at the same depth as dislocation loops, in contradiction with usual dopant behavior and thermodynamic expectations. Atomistic kinetic Monte Carlo simulations show that Te atoms are repulsed from dislocation loops due to elastic interactions, promoting homogeneous Te-Ge nucleation between dislocation loops. This phenomenon is enhanced by coulombic interactions between activated Te{sup 2+} or Te{sup 1+} ions.

Fermionic ground state at unitarity and Haldane exclusion statistics

NASA Astrophysics Data System (ADS)

Bhaduri, R. K.; Murthy, M. V. N.; Brack, M.

2008-06-01

We consider a few-particle system of trapped neutral fermionic atoms at ultra-low temperatures, with the attractive interaction tuned to Feshbach resonance. We calculate the energies and the spatial densities of the few-body systems using a generalization of the extended Thomas-Fermi (ETF) method, and assuming the particles obey the Haldane-Wu fractional exclusion statistics (FES) at unitarity. This method is different from the scaled ETF version given by Chang and Bertsch (2007 Phys. Rev. A 76 021603). Our semiclassical FES results are consistent with the Monte Carlo calculations of the above authors, but can hardly be distinguished from their overall scaling of the ETF result at unitarity.

High-precision multiband spectroscopy of ultracold fermions in a nonseparable optical lattice

NASA Astrophysics Data System (ADS)

Fläschner, Nick; Tarnowski, Matthias; Rem, Benno S.; Vogel, Dominik; Sengstock, Klaus; Weitenberg, Christof

2018-05-01

Spectroscopic tools are fundamental for the understanding of complex quantum systems. Here, we demonstrate high-precision multiband spectroscopy in a graphenelike lattice using ultracold fermionic atoms. From the measured band structure, we characterize the underlying lattice potential with a relative error of 1.2 ×10-3 . Such a precise characterization of complex lattice potentials is an important step towards precision measurements of quantum many-body systems. Furthermore, we explain the excitation strengths into different bands with a model and experimentally study their dependency on the symmetry of the perturbation operator. This insight suggests the excitation strengths as a suitable observable for interaction effects on the eigenstates.

Chiral sp-orbital paired superfluid of fermionic atoms in a 2D spin-dependent optical lattice

NASA Astrophysics Data System (ADS)

Liu, Bo; Li, Xiaopeng; Wu, Biao; Liu, W. Vincent

2014-03-01

Recent progress in realizing synthetic quantum orbital materials in chequerboard and hexagonal optical lattices opens an avenue towards exploiting unconventional quantum states, advancing our understanding of correlated quantum matter. Here, we unveil a chiral sp -orbital paired superfluid state for an interacting two-component Fermi gas in a 2D spin-dependent optical lattice. Surprisingly, this novel state is found to exist in a wide regime of experimentally tunable interaction strengths. The coexistence of this chiral superfluid and the ferro-orbital order is reminiscent of that of magnetism and superconductivity which is a long-standing issue in condensed matter physics. The topological properties are demonstrated by the existence of gapless chiral fermions in the presence of domain wall defects, reminiscent of quantum Hall edge states. Such properties can be measured by radio frequency spectroscopy in cold atomic experiments. Work supported in part by U.S. ARO, AFOSR, and DARPA-OLE-ARO, Kaufman Foundation, and NSF of China.

Landau quantization and quasiparticle interference in the three-dimensional Dirac semimetal Cd₃As₂.

PubMed

Jeon, Sangjun; Zhou, Brian B; Gyenis, Andras; Feldman, Benjamin E; Kimchi, Itamar; Potter, Andrew C; Gibson, Quinn D; Cava, Robert J; Vishwanath, Ashvin; Yazdani, Ali

2014-09-01

Condensed-matter systems provide a rich setting to realize Dirac and Majorana fermionic excitations as well as the possibility to manipulate them for potential applications. It has recently been proposed that chiral, massless particles known as Weyl fermions can emerge in certain bulk materials or in topological insulator multilayers and give rise to unusual transport properties, such as charge pumping driven by a chiral anomaly. A pair of Weyl fermions protected by crystalline symmetry effectively forming a massless Dirac fermion has been predicted to appear as low-energy excitations in a number of materials termed three-dimensional Dirac semimetals. Here we report scanning tunnelling microscopy measurements at sub-kelvin temperatures and high magnetic fields on the II-V semiconductor Cd3As2. We probe this system down to atomic length scales, and show that defects mostly influence the valence band, consistent with the observation of ultrahigh-mobility carriers in the conduction band. By combining Landau level spectroscopy and quasiparticle interference, we distinguish a large spin-splitting of the conduction band in a magnetic field and its extended Dirac-like dispersion above the expected regime. A model band structure consistent with our experimental findings suggests that for a magnetic field applied along the axis of the Dirac points, Weyl fermions are the low-energy excitations in Cd3As2.

Quantum Computation and Simulation Using Neutral Fermionic Atoms

DTIC Science & Technology

2014-06-06

labeled n = 1) Efimov trimer crosses the three-atom scattering threshold. Working in the context of nuclear physics in the early 1970’s, Vitaly Efimov...permit the observation of anti-ferromagnetic ordering in the Hubbard model. (a) Papers published in peer-reviewed journals ( N /A for none) Enter List of...Physics, (06 2011): 0. doi: TOTAL: 7 Number of Papers published in peer-reviewed journals: (b) Papers published in non-peer-reviewed journals ( N /A for

Relativistic Fermions Generated by Square Lattices in Layered Compounds

NASA Astrophysics Data System (ADS)

Mao, Zhiqiang

Recent discoveries of topological semimetals have generated immense interests since they represent new topological states of quantum matters. In this talk, I will present our recent studies on topological semimetals, which are focused on Dirac/Weyl fermions generated by square lattices in layered compounds. I will first report on our discoveries of two new Dirac materials Sr1-yMn1-zSb2 and BaMnSb2 in which nearly massless Dirac fermions are generated by 2D Sb layers. In Sr1-yMn1-zSb2, Dirac fermions are found to coexist with ferromagnetism, offering a rare opportunity to investigate the interplay between relativistic fermions and spontaneous time reversal symmetry breaking and explore a possible magnetic Weyl state. Then I will show our quantum oscillation studies on two new Dirac nodal line semimetals - ZrSiSe and ZrSiTe. We have not only revealed their signatures of nodal-line fermions, but also demonstrated that their atomically thin crystals are accessible via mechanical exfoliation, raising the possibility of realizing the theoretically predicted 2D topological insulators. Finally I will discuss exotic quantum transport behavior arising from the zeroth Landau level in Weyl semimetal YbMnBi2. This work is supported by the U.S. DOE under Grant No. DE-SC0014208 (support for the work on ZrSiSe and ZrSiTe) and DOE-EPSCoR Grant No. DE-SC0012432 with additional support from the Louisiana BoR (support for the work on (Sr/Ba)MnSb2 and YbMnBi2).

Strength functions, entropies, and duality in weakly to strongly interacting fermionic systems.

PubMed

Angom, D; Ghosh, S; Kota, V K B

2004-01-01

We revisit statistical wave function properties of finite systems of interacting fermions in the light of strength functions and their participation ratio and information entropy. For weakly interacting fermions in a mean-field with random two-body interactions of increasing strength lambda, the strength functions F(k) (E) are well known to change, in the regime where level fluctuations follow Wigner's surmise, from Breit-Wigner to Gaussian form. We propose an ansatz for the function describing this transition which we use to investigate the participation ratio xi(2) and the information entropy S(info) during this crossover, thereby extending the known behavior valid in the Gaussian domain into much of the Breit-Wigner domain. Our method also allows us to derive the scaling law lambda(d) approximately 1/sqrt[m] ( m is number of fermions) for the duality point lambda= lambda(d), where F(k) (E), xi(2), and S(info) in both the weak ( lambda=0 ) and strong mixing ( lambda= infinity ) basis coincide. As an application, the ansatz function for strength functions is used in describing the Breit-Wigner to Gaussian transition seen in neutral atoms CeI to SmI with valence electrons changing from 4 to 8.

Dynamics of interacting fermions under spin-orbit coupling in an optical lattice clock

NASA Astrophysics Data System (ADS)

Bromley, S. L.; Kolkowitz, S.; Bothwell, T.; Kedar, D.; Safavi-Naini, A.; Wall, M. L.; Salomon, C.; Rey, A. M.; Ye, J.

2018-04-01

Quantum statistics and symmetrization dictate that identical fermions do not interact via s-wave collisions. However, in the presence of spin-orbit coupling (SOC), fermions prepared in identical internal states with distinct momenta become distinguishable. The resulting strongly interacting system can exhibit exotic topological and pairing behaviours, many of which are yet to be observed in condensed matter systems. Ultracold atomic gases offer a promising pathway for simulating these rich phenomena, but until recently have been hindered by heating and losses. Here we enter a new regime of many-body interacting SOC in a fermionic optical lattice clock (OLC), where the long-lived electronic clock states mitigate unwanted dissipation. Using clock spectroscopy, we observe the precession of the collective magnetization and the emergence of spin-locking effects arising from an interplay between p-wave and SOC-induced exchange interactions. The many-body dynamics are well captured by a collective XXZ spin model, which describes a broad class of condensed matter systems ranging from superconductors to quantum magnets. Furthermore, our work will aid in the design of next-generation OLCs by offering a route for avoiding the observed large density shifts caused by SOC-induced exchange interactions.

In Situ Scanning Tunneling Microscopy Topography Changes of Gold (111) in Aqueous Sulfuric Acid Produced by Electrochemical Surface Oxidation and Reduction and Relaxation Phenomena

NASA Astrophysics Data System (ADS)

Pasquale, M. A.; Nieto, F. J. Rodríguez; Arvia, A. J.

The electrochemical formation and reduction of O-layers on gold (111) films in 1 m sulfuric acid under different potentiodynamic routines are investigated utilizing in situ scanning tunneling microscopy. The surface dynamics is interpreted considering the anodic and cathodic reaction pathways recently proposed complemented with concurrent relaxation phenomena occurring after gold (111) lattice mild disruption (one gold atom deep) and moderate disruption (several atoms deep). The dynamics of both oxidized and reduced gold topographies depends on the potentiodynamic routine utilized to form OH/O surface species. The topography resulting from a mild oxidative disruption is dominated by quasi-2D holes and hillocks of the order of 5 nm, involving about 500-600 gold atoms each, and their coalescence. A cooperative turnover process at the O-layer, in which the anion ad-layer and interfacial water play a key role, determines the oxidized surface topography. The reduction of these O-layers results in gold clusters, their features depending on the applied potential routine. A moderate oxidative disruption produces a surface topography of hillocks and holes several gold atoms high and deep, respectively. The subsequent reduction leads to a spinodal gold pattern. Concurrent coalescence appears to be the result of an Ostwald ripening that involves the surface diffusion of both gold atoms and clusters. These processes produce an increase in surface roughness and an incipient gold faceting. The dynamics of different topographies can be qualitatively explained employing the arguments from colloidal science theory. For 1.1 V ≤ E ≅ Epzc weak electrostatic repulsions favor gold atom/cluster coalescence, whereas for E < Epzc the attenuated electrostatic repulsions among gold surfaces stabilize small clusters over the substrate producing string-like patterns.

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

NASA Astrophysics Data System (ADS)

Kuechler, Erich R.; Giese, Timothy J.; York, Darrin M.

2015-12-01

Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom's local electronic structure. This oversight results in a model whereby short-ranged exchange-repulsion and long-ranged dispersion interactions are invariant to changes in the local atomic charge, leading to accuracy limitations for chemical reactions where significant atomic charge transfer can occur along the reaction coordinate. The present work presents a variational, charge-dependent exchange-repulsion and dispersion model, referred to as the charge-dependent exchange and dispersion (QXD) model, for hybrid QM/MM simulations. Analytic expressions for the energy and gradients are provided, as well as a description of the integration of the model into existing QM/MM frameworks, allowing QXD to replace traditional LJ interactions in simulations of reactive condensed phase systems. After initial validation against QM data, the method is demonstrated by capturing the solvation free energies of a series of small, chlorine-containing compounds that have varying charge on the chlorine atom. The model is further tested on the SN2 attack of a chloride anion on methylchloride. Results suggest that the QXD model, unlike the traditional LJ model, is able to simultaneously obtain accurate solvation free energies for a range of compounds while at the same time closely reproducing the experimental reaction free energy barrier. The QXD interaction model allows explicit coupling of atomic charge with many-body exchange and dispersion interactions that are related to atomic size and provides a more accurate and robust representation of non-electrostatic non-bonded QM/MM interactions.

Crossing Over from Attractive to Repulsive Interactions in a Tunneling Bosonic Josephson Junction.

PubMed

Spagnolli, G; Semeghini, G; Masi, L; Ferioli, G; Trenkwalder, A; Coop, S; Landini, M; Pezzè, L; Modugno, G; Inguscio, M; Smerzi, A; Fattori, M

2017-06-09

We explore the interplay between tunneling and interatomic interactions in the dynamics of a bosonic Josephson junction. We tune the scattering length of an atomic ^{39}K Bose-Einstein condensate confined in a double-well trap to investigate regimes inaccessible to other superconducting or superfluid systems. In the limit of small-amplitude oscillations, we study the transition from Rabi to plasma oscillations by crossing over from attractive to repulsive interatomic interactions. We observe a critical slowing down in the oscillation frequency by increasing the strength of an attractive interaction up to the point of a quantum phase transition. With sufficiently large initial oscillation amplitude and repulsive interactions, the system enters the macroscopic quantum self-trapping regime, where we observe coherent undamped oscillations with a self-sustained average imbalance of the relative well population. The exquisite agreement between theory and experiments enables the observation of a broad range of many body coherent dynamical regimes driven by tunable tunneling energy, interactions and external forces, with applications spanning from atomtronics to quantum metrology.

Mixtures of Bosonic and Fermionic atoms

NASA Astrophysics Data System (ADS)

Albus, Alexander

2003-12-01

The theory of atomic Boson-Fermion mixtures in the dilute limit beyond mean-field is considered in this thesis. Extending the formalism of quantum field theory we derived expressions for the quasi-particle excitation spectra, the ground state energy, and related quantities for a homogenous system to first order in the dilute gas parameter. In the framework of density functional theory we could carry over the previous results to inhomogeneous systems. We then determined to density distributions for various parameter values and identified three different phase regions: (i) a stable mixed regime, (ii) a phase separated regime, and (iii) a collapsed regime. We found a significant contribution of exchange-correlation effects in the latter case. Next, we determined the shift of the Bose-Einstein condensation temperature caused by Boson-Fermion interactions in a harmonic trap due to redistribution of the density profiles. We then considered Boson-Fermion mixtures in optical lattices. We calculated the criterion for stability against phase separation, identified the Mott-insulating and superfluid regimes both, analytically within a mean-field calculation, and numerically by virtue of a Gutzwiller Ansatz. We also found new frustrated ground states in the limit of very strong lattices. ----Anmerkung: Der Autor ist Träger des durch die Physikalische Gesellschaft zu Berlin vergebenen Carl-Ramsauer-Preises 2004 für die jeweils beste Dissertation der vier Universitäten Freie Universität Berlin, Humboldt-Universität zu Berlin, Technische Universität Berlin und Universität Potsdam. Ziel der Arbeit war die systematische theoretische Behandlung von Gemischen aus bosonischen und fermionischen Atomen in einem Parameterbereich, der sich zur Beschreibung von aktuellen Experimenten mit ultra-kalten atomaren Gasen eignet. Zuerst wurde der Formalismus der Quantenfeldtheorie auf homogene, atomare Boson-Fermion Gemische erweitert, um grundlegende Größen wie Quasiteilchenspektren, die Grundzustandsenergie und daraus abgeleitete Größen über die Molekularfeldtheorie hinaus zu berechnen. Unter Zuhilfenahme der dieser Resultate System wurde ein Boson-Fermion Gemisch in einem Fallenpotential im Rahmen der Dichtefunktionaltheorie beschrieben. Daraus konnten die Dichteprofile ermittelt werden und es ließen sich drei Bereiche im Phasendiagramm identifizieren: (i) ein Bereich eines stabilen Gemisches, (ii) ein Bereich, in dem die Spezies entmischt sind und (iii) ein Bereich, in dem das System kollabiert. Im letzten dieser drei Fällen waren Austausch--Korrelationseffekte signifikant. Weiterhin wurde die Änderung der kritischen Temperatur der Bose-Einstein-Kondensation aufgrund der Boson-Fermion-Wechselwirkung berechnet. Verursacht wird dieser Effekt von Dichtumverteilungen aufgrund der Wechselwirkung. Dann wurden Boson-Fermion Gemische in optischen Gittern betrachtet. Ein Stabilitätskriterium gegen Phasenentmischung wurde gefunden und es ließen sich Bedingungen für einen supraflüssig zu Mott-isolations Phasenübergang angeben. Diese wurden sowohl mittels einer Molekularfeldrechnung als auch numerisch im Rahmen eines Gutzwilleransatzes gefunden. Es wurden weiterhin neuartige frustrierte Grundzustände im Fall von sehr großen Gitterstärken gefunden.

SU(N ) fermions in a one-dimensional harmonic trap

NASA Astrophysics Data System (ADS)

Laird, E. K.; Shi, Z.-Y.; Parish, M. M.; Levinsen, J.

2017-09-01

We conduct a theoretical study of SU (N ) fermions confined by a one-dimensional harmonic potential. First, we introduce a numerical approach for solving the trapped interacting few-body problem, by which one may obtain accurate energy spectra across the full range of interaction strengths. In the strong-coupling limit, we map the SU (N ) Hamiltonian to a spin-chain model. We then show that an existing, extremely accurate ansatz—derived for a Heisenberg SU(2) spin chain—is extendable to these N -component systems. Lastly, we consider balanced SU (N ) Fermi gases that have an equal number of particles in each spin state for N =2 ,3 ,4 . In the weak- and strong-coupling regimes, we find that the ground-state energies rapidly converge to their expected values in the thermodynamic limit with increasing atom number. This suggests that the many-body energetics of N -component fermions may be accurately inferred from the corresponding few-body systems of N distinguishable particles.

Si-centered capped trigonal prism ordering in liquid Pd 82Si 18 alloy study by first-principles calculations

DOE PAGES

Dong, F.; Yue, G. Q.; Ames Lab. and Iowa State Univ., Ames, IA; ...

2017-03-24

First-principles molecular dynamic (MD) simulation and X-ray diffraction were employed to study the local structures of Pd–Si liquid at the eutectic composition (Pd 82Si 18). Here, a strong repulsion is found between Si atoms, and Si atoms prefer to be evenly distributed in the liquid. The dominate local structures around Si atoms are found to be with of a trigonal prism capped by three half-octahedra and an archimedean anti-prism. The populations of these clusters increase significantly upon cooling, and may play an important role in the formation of Pd 82Si 18 alloy glass.

Si-centered capped trigonal prism ordering in liquid Pd 82Si 18 alloy study by first-principles calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, F.; Yue, G. Q.; Ames Lab. and Iowa State Univ., Ames, IA

First-principles molecular dynamic (MD) simulation and X-ray diffraction were employed to study the local structures of Pd–Si liquid at the eutectic composition (Pd 82Si 18). Here, a strong repulsion is found between Si atoms, and Si atoms prefer to be evenly distributed in the liquid. The dominate local structures around Si atoms are found to be with of a trigonal prism capped by three half-octahedra and an archimedean anti-prism. The populations of these clusters increase significantly upon cooling, and may play an important role in the formation of Pd 82Si 18 alloy glass.

Non-Abelian states of matter.

PubMed

Stern, Ady

2010-03-11

Quantum mechanics classifies all elementary particles as either fermions or bosons, and this classification is crucial to the understanding of a variety of physical systems, such as lasers, metals and superconductors. In certain two-dimensional systems, interactions between electrons or atoms lead to the formation of quasiparticles that break the fermion-boson dichotomy. A particularly interesting alternative is offered by 'non-Abelian' states of matter, in which the presence of quasiparticles makes the ground state degenerate, and interchanges of identical quasiparticles shift the system between different ground states. Present experimental studies attempt to identify non-Abelian states in systems that manifest the fractional quantum Hall effect. If such states can be identified, they may become useful for quantum computation.

Thermodynamics of ideal quantum gas with fractional statistics in D dimensions.

PubMed

Potter, Geoffrey G; Müller, Gerhard; Karbach, Michael

2007-06-01

We present exact and explicit results for the thermodynamic properties (isochores, isotherms, isobars, response functions, velocity of sound) of a quantum gas in dimensions D > or = 1 and with fractional exclusion statistics 0 < or = g < or =1 connecting bosons (g=0) and fermions (g=1) . In D=1 the results are equivalent to those of the Calogero-Sutherland model. Emphasis is given to the crossover between bosonlike and fermionlike features, caused by aspects of the statistical interaction that mimic long-range attraction and short-range repulsion. A phase transition along the isobar occurs at a nonzero temperature in all dimensions. The T dependence of the velocity of sound is in simple relation to isochores and isobars. The effects of soft container walls are accounted for rigorously for the case of a pure power-law potential.

Fate of classical solitons in one-dimensional quantum systems.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pustilnik, M.; Matveev, K. A.

We study one-dimensional quantum systems near the classical limit described by the Korteweg-de Vries (KdV) equation. The excitations near this limit are the well-known solitons and phonons. The classical description breaks down at long wavelengths, where quantum effects become dominant. Focusing on the spectra of the elementary excitations, we describe analytically the entire classical-to-quantum crossover. We show that the ultimate quantum fate of the classical KdV excitations is to become fermionic quasiparticles and quasiholes. We discuss in detail two exactly solvable models exhibiting such crossover, the Lieb-Liniger model of bosons with weak contact repulsion and the quantum Toda model, andmore » argue that the results obtained for these models are universally applicable to all quantum one-dimensional systems with a well-defined classical limit described by the KdV equation.« less

Atomic scale study of nanocontacts

NASA Astrophysics Data System (ADS)

Buldum, A.; Ciraci, S.; Batra, Inder P.; Fong, C. Y.

1998-03-01

Nanocontact and subsequent pulling off a sharp Ni(111) tip on a Cu(110) surface are investigated by using molecular dynamics method with embedded atom model. As the contact is formed, the sharp tip experiences multiple jump to contact in the attractive force range. The contact interface develops discontinuously mainly due to disorder-order transformations which lead to disappearance of a layer and hence abrupt changes in the normal force variation. Atom exchange occurs in the repulsive range. The connective neck is reduced also discontinuously by pulling off the tip. The novel atomic structure of the neck under the tensile force is analyzed. We also presented a comperative study for the contact by a Si(111) tip on Si(111)-(2x1) surface.

Confining and repulsive potentials from effective non-Abelian gauge fields in graphene bilayers

NASA Astrophysics Data System (ADS)

González, J.

2016-10-01

We investigate the effect of shear and strain in graphene bilayers, under conditions where the distortion of the lattice gives rise to a smooth one-dimensional modulation in the stacking sequence of the bilayer. We show that strain and shear produce characteristic Moiré patterns which can have the same visual appearance on a large scale, but representing graphene bilayers with quite different electronic properties. The different features in the low-energy electronic bands can be ascribed to the effect of a fictitious non-Abelian gauge field mimicking the smooth modulation of the stacking order. Strained and sheared bilayers show a complementary behavior, which can be understood from the fact that the non-Abelian gauge field acts as a repulsive interaction in the former, expelling the electron density away from the stacking domain walls, while behaving as a confining interaction leading to localization of the electronic states in the sheared bilayers. In this latter case, the presence of the effective gauge field explains the development of almost flat low-energy bands, resembling the form of the zeroth Landau level characteristic of a Dirac fermion field. The estimate of the gauge field strength in those systems gives a magnitude of the order of several tens of tesla, implying a robust phenomenology that should be susceptible of being observed in suitably distorted bilayer samples.

BCS to BEC evolution for mixtures of fermions with unequal masses

NASA Astrophysics Data System (ADS)

de Melo, Carlos A. R. Sa

2009-03-01

I discuss the zero and finite temperature phase diagrams of a mixture of fermions with unequal masses with and without population imbalance, which may correspond for example to mixtures of ^6Li and ^40K, ^6Li and ^87Sr, or ^40K and ^87Sr in the context of ultracold atoms. At zero temperature and when excess fermions are present, at least three phases may occur as the interaction parameter is changed from the BCS to the BEC regime. These phases correspond to normal, phase separation, or superfluid with coexistence between paired and excess fermions. The zero temperature phase diagram of population imbalance versus interaction parameter presents a remarkable asymmetry between the cases involving excess lighter or heavier fermions [1, 2], in sharp contrast with the symmetric phase diagram corresponding to the case of equal masses. At finite temperatures, the phase separation region of the phase diagram competes with superfluid regions possessing gapless elementary excitations [3] for certain ranges of the interaction parameter depending on the mass ratio. Furthermore, a phase transition may take place between two superfluid phases which are topologically distinct. The precise location of such transition is sensitive to the mass ratio between the two species of fermions. Signatures of this possible topological transition are present in the momentum distribution or structure factor, which may be measured experimentally in time-of-flight or through Bragg scattering, respectively. Lastly, throughout the evolution from BCS to BEC, I discuss the critical current and sound velocity for unequal mass systems as a function of interaction parameter and mass ratio. These quantities may also be measured via the same techniques already used in mixtures of fermions with equal masses. [1] M. Iskin, and C. A. R. Sa de Melo, Phys. Rev. Lett. 97, 100404 (2006). [2] M. Iskin and C. A. R. Sa de Melo, Phys. Rev. A 76, 013601 (2007). [3] Li Han, and C. A. R. Sa de Melo, arXiv:0812.xxxx

Density functional of a two-dimensional gas of dipolar atoms: Thomas-Fermi-Dirac treatment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fang, Bess; Englert, Berthold-Georg

We derive the density functional for the ground-state energy of a two-dimensional, spin-polarized gas of neutral fermionic atoms with magnetic-dipole interaction, in the Thomas-Fermi-Dirac approximation. For many atoms in a harmonic trap, we give analytical solutions for the single-particle spatial density and the ground-state energy, in dependence on the interaction strength, and we discuss the weak-interaction limit that is relevant for experiments. We then lift the restriction of full spin polarization and account for a time-independent inhomogeneous external magnetic field. The field strength necessary to ensure full spin polarization is derived.

Who Needs Lewis Structures to Get VSEPR Geometries?

ERIC Educational Resources Information Center

Lindmark, Alan F.

2010-01-01

Teaching the VSEPR (valence shell electron-pair repulsion) model can be a tedious process. Traditionally, Lewis structures are drawn and the number of "electron clouds" (groups) around the central atom are counted and related to the standard VSEPR table of possible geometries. A simpler method to deduce the VSEPR structure without first drawing…

The effect of betaine on the foam stability: Molecular simulation

NASA Astrophysics Data System (ADS)

Gao, Fengfeng; Liu, Guokui; Yuan, Shiling

2017-06-01

Zwitterionic betaines are widely used as foam boosters due to these can enhance the stability of foam films. In this paper, mechanistic insights of betaine to improve the stability of alkyl-polyoxyethylene carboxylate (AEC) foam are provided by molecular simulation. In the simulation, we observe the electropositive nitrogen atoms in betaine interact with the electronegative sulfur atoms, an electrostatic structure is formed at the air/water interface. Interaction energies of the mixed surfactants are calculated by the quantum chemistry methods. The calculations show betaine-AEC and betaine-betaine possess attractive interaction, and that AEC-AEC has repulsion to each other. In the other words, the repulsion between the headgroups of anionic surfactants is relaxed by betaine. Additionally, the influence of concentration of betaine on the stability of foam films is also simulated. The RDF and coordination numbers show that the electrostatic structures become denser with the increasing concentration of betaine. Therefore, entry barrier is enhanced accordingly. The SMD simulation also demonstrates the same variation tendency of entry barrier. The simulation details provide vital supplements to experiments.

Controlled formation and reflection of a bright solitary matter-wave

PubMed Central

Marchant, A. L.; Billam, T. P.; Wiles, T. P.; Yu, M. M. H.; Gardiner, S. A.; Cornish, S. L.

2013-01-01

Bright solitons are non-dispersive wave solutions, arising in a diverse range of nonlinear, one-dimensional systems, including atomic Bose–Einstein condensates with attractive interactions. In reality, cold-atom experiments can only approach the idealized one-dimensional limit necessary for the realization of true solitons. Nevertheless, it remains possible to create bright solitary waves, the three-dimensional analogue of solitons, which maintain many of the key properties of their one-dimensional counterparts. Such solitary waves offer many potential applications and provide a rich testing ground for theoretical treatments of many-body quantum systems. Here we report the controlled formation of a bright solitary matter-wave from a Bose–Einstein condensate of 85Rb, which is observed to propagate over a distance of ∼1.1 mm in 150 ms with no observable dispersion. We demonstrate the reflection of a solitary wave from a repulsive Gaussian barrier and contrast this to the case of a repulsive condensate, in both cases finding excellent agreement with theoretical simulations using the three-dimensional Gross–Pitaevskii equation. PMID:23673650

Quantum Phase Transitions in the Bose Hubbard Model and in a Bose-Fermi Mixture

NASA Astrophysics Data System (ADS)

Duchon, Eric Nicholas

Ultracold atomic gases may be the ultimate quantum simulator. These isolated systems have the lowest temperatures in the observable universe, and their properties and interactions can be precisely and accurately tuned across a full spectrum of behaviors, from few-body physics to highly-correlated many-body effects. The ability to impose potentials on and tune interactions within ultracold gases to mimic complex systems mean they could become a theorist's playground. One of their great strengths, however, is also one of the largest obstacles to this dream: isolation. This thesis touches on both of these themes. First, methods to characterize phases and quantum critical points, and to construct finite temperature phase diagrams using experimentally accessible observables in the Bose Hubbard model are discussed. Then, the transition from a weakly to a strongly interacting Bose-Fermi mixture in the continuum is analyzed using zero temperature numerical techniques. Real materials can be emulated by ultracold atomic gases loaded into optical lattice potentials. We discuss the characteristics of a single boson species trapped in an optical lattice (described by the Bose Hubbard model) and the hallmarks of the quantum critical region that separates the superfluid and the Mott insulator ground states. We propose a method to map the quantum critical region using the single, experimentally accessible, local quantity R, the ratio of compressibility to local number fluctuations. The procedure to map a phase diagram with R is easily generalized to inhomogeneous systems and generic many-body Hamiltonians. We illustrate it here using quantum Monte Carlo simulations of the 2D Bose Hubbard model. Secondly, we investigate the transition from a degenerate Fermi gas weakly coupled to a Bose Einstein condensate to the strong coupling limit of composite boson-fermion molecules. We propose a variational wave function to investigate the ground state properties of such a Bose-Fermi mixture with equal population, as a function of increasing attraction between bosons and fermions. The variational wave function captures the weak and the strong coupling limits and at intermediate coupling we make two predictions using zero temperature quantum Monte Carlo methods: (I) a complete destruction of the atomic Fermi surface and emergence of a molecular Fermi sea that coexists with a remnant of the Bose-Einstein condensate, and (II) evidence for enhanced short-ranged fermion-fermion correlations mediated by bosons.

Color superfluidity of neutral ultracold fermions in the presence of color-flip and color-orbit fields

NASA Astrophysics Data System (ADS)

Kurkcuoglu, Doga Murat; Sá de Melo, C. A. R.

2018-02-01

We describe how color superfluidity is modified in the presence of color-flip and color-orbit fields in the context of ultracold atoms and discuss connections between this problem and that of color superconductivity in quantum chromodynamics. We study the case of s -wave contact interactions between different colors and we identify several superfluid phases, with five being nodal and one being fully gapped. When our system is described in a mixed-color basis, the superfluid order parameter tensor is characterized by six independent components with explicit momentum dependence induced by color-orbit coupling. The nodal superfluid phases are topological in nature and the low-temperature phase diagram of the color-flip field versus the interaction parameter exhibits a pentacritical point, where all five nodal color superfluid phases converge. These results are in sharp contrast to the case of zero color-flip and color-orbit fields, where the system has perfect U(3) symmetry and possesses a superfluid phase that is characterized by fully gapped quasiparticle excitations with a single complex order parameter with no momentum dependence and by inert unpaired fermions representing a nonsuperfluid component. In the latter case, just a crossover between a Bardeen-Cooper-Schrieffer and a Bose-Einstein-condensation superfluid occurs. Furthermore, we analyze the order parameter tensor in a total pseudospin basis, investigate its momentum dependence in the singlet, triplet, and quintet sectors, and compare the results with the simpler case of spin-1/2 fermions in the presence of spin-flip and spin-orbit fields, where only singlet and triplet channels arise. Finally, we analyze in detail spectroscopic properties of color superfluids in the presence of color-flip and color-orbit fields, such as the quasiparticle excitation spectrum, momentum distribution, and density of states to help characterize all the encountered topological quantum phases, which can be realized in fermionic isotopes of lithium, potassium, and ytterbium atoms with three internal states trapped.

Thermal algebraic-decay charge liquid driven by competing short-range Coulomb repulsion

NASA Astrophysics Data System (ADS)

Kaneko, Ryui; Nonomura, Yoshihiko; Kohno, Masanori

2018-05-01

We explore the possibility of a Berezinskii-Kosterlitz-Thouless-like critical phase for the charge degrees of freedom in the intermediate-temperature regime between the charge-ordered and disordered phases in two-dimensional systems with competing short-range Coulomb repulsion. As the simplest example, we investigate the extended Hubbard model with on-site and nearest-neighbor Coulomb interactions on a triangular lattice at half filling in the atomic limit by using a classical Monte Carlo method, and find a critical phase, characterized by algebraic decay of the charge correlation function, belonging to the universality class of the two-dimensional XY model with a Z6 anisotropy. Based on the results, we discuss possible conditions for the critical phase in materials.

Creating entanglement using integrals of motion

NASA Astrophysics Data System (ADS)

Olshanii, Maxim; Scoquart, Thibault; Yampolsky, Dmitry; Dunjko, Vanja; Jackson, Steven Glenn

2018-01-01

A quantum Galilean cannon is a one-dimensional sequence of N hard-core particles with special mass ratios and a hard wall; conservation laws due to the reflection group AN prevent both classical stochastization and quantum diffraction. It is realizable through specie-alternating mutually repulsive bosonic soliton trains. We show that an initial disentangled state can evolve into one where the heavy and light particles are entangled, and we propose a sensor, containing Ntotal atoms, with a √{Ntotal} times higher sensitivity than in a one-atom sensor with Ntotal repetitions.

Electronic and Atomic Collisions. Abstracts of Contributed Papers. International Conference on the Physics of Electronic and atomic Collisions (14th) Held at Palo Alto, California in 1985,

DTIC Science & Technology

1985-01-01

Vukstich, A. M. Solomon Electron-Electron Coincidence Spectrometer for the Study of Relative Triple Differential 709 Cross Sections for Autoionizing...wavelengths depen~eat three- and four -photon ionization spectra v v ., v VVvVvVV (V of Bi and Bi (2) The ionizatign of"Bi2 is studied by various one &(I...the observed energetic protons must arise from at least four repulsive states. The lower energy group consists of protons arising from" . excitation

Scanning tunneling spectroscopy of the surface states of Dirac fermions in thermoelectrics based on bismuth telluride

NASA Astrophysics Data System (ADS)

Lukyanova, L. N.; Makarenko, I. V.; Usov, O. A.; Dementev, P. A.

2018-05-01

The morphology of the interlayer van der Waals surface and differential tunneling conductance in p-Bi2‑xSbxTe3‑ySey solid solutions were studied by scanning tunneling microscopy and spectroscopy in dependence on compositions. The topological characteristics of the Dirac fermion surface states were determined. It was shown that the thermoelectric power factor and the material parameter enhance with the shift of the Dirac point to the top of the valence band with the increasing of atomic substitution in these thermoelectrics. A correlation between topological characteristics, power factor and material parameters was found. A growth contribution of the surface states is determined by an increase of the Fermi velocity for large atomic substitutions of Bi at x > 1.5 and small substitutions in the Te sublattice (y = 0.06). In compositions with smaller substitutions at x = (1–1.3) and y = (0.06–0.09), similar effect of the surface states is determined by raising the surface concentration of charge carriers.

Spontaneous Vortices in Imbalance Populated Fermion Gas, Finite Size System

NASA Astrophysics Data System (ADS)

Su, Jung-Jung; Shim, Yun-Pil; Duine, Rembert; MacDonald, Allan H.

2006-05-01

Atomic Fermion gases with mismatched densities have attracted much interest recently both experimentally and theoretically. These gases are related to superconductors in a magnetic field, to color superconductivity in high density QCD and to other systems. The main focus of recent research is on the possibility of unusual pairing states, the Larkin-Ovchinnikov-Fulde-Ferrel(LOFF)[1] phase, the Deformed Fermi surface(DFS)[2] and other states have been suggested in the past few years. We work specifically on two-dimensional systems with circular hard walls which contain atoms with two different hyperfine states and different populations. In addition to phase separation, a phenomenon that has already been observed[3], we consider the possibility of the spontaneous formation of vortices and giant vortices in some regions of parameter space. [1] Qinghong Cui, C.-R. Hu, J.Y.T. Wei, and Kun Yang, cond-mat/0510717 [2] Armen Sedrakian, Jordi Mur-Petit, Artur Polls, Herbert M"uther , cond-mat/0404577 [3] Guthrie B. Partridge, Wenhui Li, Ramsey I. Kamar, Yean-an Liao, Randall G. Hulet, cond-mat/0511752

Broadband photon-photon interactions mediated by cold atoms in a photonic crystal fiber

PubMed Central

Litinskaya, Marina; Tignone, Edoardo; Pupillo, Guido

2016-01-01

We demonstrate theoretically that photon-photon attraction can be engineered in the continuum of scattering states for pairs of photons propagating in a hollow-core photonic crystal fiber filled with cold atoms. The atoms are regularly spaced in an optical lattice configuration and the photons are resonantly tuned to an internal atomic transition. We show that the hard-core repulsion resulting from saturation of the atomic transitions induces bunching in the photonic component of the collective atom-photon modes (polaritons). Bunching is obtained in a frequency range as large as tens of GHz, and can be controlled by the inter-atomic separation. We provide a fully analytical explanation for this phenomenon by proving that correlations result from a mismatch of the quantization volumes for atomic excitations and photons in the continuum. Even stronger correlations can be observed for in-gap two-polariton bound states. Our theoretical results use parameters relevant for current experiments and suggest a simple and feasible way to induce interactions between photons. PMID:27170160

Two-stage crossed beam cooling with ⁶Li and ¹³³Cs atoms in microgravity.

PubMed

Luan, Tian; Yao, Hepeng; Wang, Lu; Li, Chen; Yang, Shifeng; Chen, Xuzong; Ma, Zhaoyuan

2015-05-04

Applying the direct simulation Monte Carlo (DSMC) method developed for ultracold Bose-Fermi mixture gases research, we study the sympathetic cooling process of 6Li and 133Cs atoms in a crossed optical dipole trap. The obstacles to producing 6Li Fermi degenerate gas via direct sympathetic cooling with 133Cs are also analyzed, by which we find that the side-effect of the gravity is one of the main obstacles. Based on the dynamic nature of 6Li and 133Cs atoms, we suggest a two-stage cooling process with two pairs of crossed beams in microgravity environment. According to our simulations, the temperature of 6Li atoms can be cooled to T = 29.5 pK and T/TF = 0.59 with several thousand atoms, which propose a novel way to get ultracold fermion atoms with quantum degeneracy near pico-Kelvin.

Influence of trapping potentials on the phase diagram of bosonic atoms in optical lattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giampaolo, S.M.; Illuminati, F.; Mazzarella, G.

2004-12-01

We study the effect of external trapping potentials on the phase diagram of bosonic atoms in optical lattices. We introduce a generalized Bose-Hubbard Hamiltonian that includes the structure of the energy levels of the trapping potential, and show that these levels are in general populated both at finite and zero temperature. We characterize the properties of the superfluid transition for this situation and compare them with those of the standard Bose-Hubbard description. We briefly discuss similar behaviors for fermionic systems.

Correlation energy for elementary bosons: Physics of the singularity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shiau, Shiue-Yuan, E-mail: syshiau@mail.ncku.edu.tw; Combescot, Monique; Chang, Yia-Chung, E-mail: yiachang@gate.sinica.edu.tw

2016-04-15

We propose a compact perturbative approach that reveals the physical origin of the singularity occurring in the density dependence of correlation energy: like fermions, elementary bosons have a singular correlation energy which comes from the accumulation, through Feynman “bubble” diagrams, of the same non-zero momentum transfer excitations from the free particle ground state, that is, the Fermi sea for fermions and the Bose–Einstein condensate for bosons. This understanding paves the way toward deriving the correlation energy of composite bosons like atomic dimers and semiconductor excitons, by suggesting Shiva diagrams that have similarity with Feynman “bubble” diagrams, the previous elementary bosonmore » approaches, which hide this physics, being inappropriate to do so.« less

Crystalline structures of particles interacting through the harmonic-repulsive pair potential

NASA Astrophysics Data System (ADS)

Levashov, V. A.

2017-09-01

The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the temperature of the systems decreases, the particles crystallize into complex structures whose formation has not been anticipated in previous studies on the harmonic-repulsive pair potential. In particular, at certain densities, crystallization into the structure I a 3 ¯ d (space group #230) with 16 particles in the unit cell occupying Wyckoff special positions (16b) was observed. This crystal structure has not been observed previously in experiments or in computer simulations of single component atomic or soft matter systems. At another density, we observed a liquid which is rather stable against crystallization. Yet, we observed crystallization of this liquid into the monoclinic C2/c (space group #15) structure with 32 particles in the unit cell occupying four different non-special Wyckoff (8f) sites. In this structure particles located at different Wyckoff sites have different energies. From the perspective of the local atomic environment, the organization of particles in this structure resembles the structure of some columnar quasicrystals. At a different value of the density, we did not observe crystallization at all despite rather long molecular dynamics runs. At two other densities, we observed the formation of the β S n distorted diamond structures instead of the expected diamond structure. Possibly, we also observed the formation of the R 3 ¯ c hexagonal lattice with 24 particles per unit cell occupying non-equivalent positions.

Roles of additives and surface control in slurry atomization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsai, S.C.

1990-03-01

This quarterly report describes a quantitative correlation between the flow behavior index of a micronized coal slurry and the interparticular van der Waals attraction force as measured by the Hamaker constant. Preliminary results on the effects of interparticular electrostatic repulsion and the liquid viscosity on both the flow behavior and the relative viscosity are also presented.

Optimal plane-wave Hartree-Fock states for many-fermion systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

de Llano, M.; Plastino, A.; Zabolitzky, J.G.

1979-12-01

The possibility of taking plane-wave orbitals of a Hartree-Fock determinant to fill k space differently from the ''normal'' Fermi sphere is investigated for several two-body potentials including the ''homework'' v/sub 0/, v/sub 1/, and v/sub 2/ - aken from the Reid nucleon-nucleon force - as well as a sum-of-Gaussians potential chosen to fit the deuteron binding and size. A random-search and random-walk numerical algorithm shows that, provided the potential strengths are made large enough, a single-shell ''abnormal'' occupation is always found to be lower in energy than the normal one if sufficient attraction is present in the two-body interaction. Nomore » abnormal occupation is possible for, among other pair interactions, the electron or charged-boson fluid, the repulsive square barrier, and a common form of the He-He interaction.« less

Structural and dynamical properties of recombining ultracold neutral plasma

NASA Astrophysics Data System (ADS)

Tiwari, Sanat Kumar; Shaffer, Nathaniel R.; Baalrud, Scott D.

2017-10-01

An ultracold plasma (UCP) is an evolving collection of free charges and bound charges (Rydberg atoms). Over time, bound species concentration increases due to recombination. We present the structural and dynamical properties of an evolving UCP using classical molecular dynamics simulation. Coulomb collapse is avoided using a repulsive core with the attractive Coulomb potential. The repulsive core size controls the concentration of bound states, as it determines the depth of the potential well between opposite charges. We vary the repulsive core size to emulate the quasi-static state of plasma at different time during the evolution. Binary, chain and ring-like bound states are observed in the simulation carried out at different coupling strengths and repulsive core size. The effect of bound states can be seen as molecular peaks in the radial distribution function (RDF). The thermodynamic properties associated with the free charges can be analyzed from RDF by separating free from bound states. These bound states also change the dynamical properties of the plasma. The electron velocity auto-correlation displays oscillations due to the orbital motion in bound states. These bound states act like a neutral species, damping electron plasmon modes and broadening the ion acoustic mode. This work is supported by AFOSR Grant Number FA9550-16-1-0221. It used computational resources by XSEDE, which is supported by NSF Grant Number ACI-1053575.

Quantification of evaporation induced error in atom probe tomography using molecular dynamics simulation.

PubMed

Chen, Shu Jian; Yao, Xupei; Zheng, Changxi; Duan, Wen Hui

2017-11-01

Non-equilibrium molecular dynamics was used to simulate the dynamics of atoms at the atom probe surface and five objective functions were used to quantify errors. The results suggested that before ionization, thermal vibration and collision caused the atoms to displace up to 1Å and 25Å respectively. The average atom displacements were found to vary between 0.2 and 0.5Å. About 9 to 17% of the atoms were affected by collision. Due to the effects of collision and ion-ion repulsion, the back-calculated positions were on average 0.3-0.5Å different from the pre-ionized positions of the atoms when the number of ions generated per pulse was minimal. This difference could increase up to 8-10Å when 1.5ion/nm 2 were evaporated per pulse. On the basis of the results, surface ion density was considered an important factor that needed to be controlled to minimize error in the evaporation process. Copyright © 2017. Published by Elsevier B.V.

Manipulating Electromagnetic Local Density of States by Graphene Plasmonics

DTIC Science & Technology

2015-07-01

1) where h̄ is the reduced Plank’s constant, fd() =( e(−μc)/kBT + 1 )−1 is the Fermi - Dirac distribution , and kB is the Boltzmann’s constant...sheet of carbon atoms bonded in a honeycomb lattice. Due to a unique energy-momentum relationship, electrons in graphene behave like Dirac fermions [6

Gutzwiller wave-function solution for Anderson lattice model: Emerging universal regimes of heavy quasiparticle states

NASA Astrophysics Data System (ADS)

Wysokiński, Marcin M.; Kaczmarczyk, Jan; Spałek, Jozef

2015-09-01

The recently proposed diagrammatic expansion (DE) technique for the full Gutzwiller wave function (GWF) is applied to the Anderson lattice model. This approach allows for a systematic evaluation of the expectation values with full Gutzwiller wave function in finite-dimensional systems. It introduces results extending in an essential manner those obtained by means of the standard Gutzwiller approximation (GA), which is variationally exact only in infinite dimensions. Within the DE-GWF approach we discuss the principal paramagnetic properties and their relevance to heavy-fermion systems. We demonstrate the formation of an effective, narrow f band originating from atomic f -electron states and subsequently interpret this behavior as a direct itineracy of f electrons; it represents a combined effect of both the hybridization and the correlations induced by the Coulomb repulsive interaction. Such a feature is absent on the level of GA, which is equivalent to the zeroth order of our expansion. Formation of the hybridization- and electron-concentration-dependent narrow f band rationalizes the common assumption of such dispersion of f levels in the phenomenological modeling of the band structure of CeCoIn5. Moreover, it is shown that the emerging f -electron direct itineracy leads in a natural manner to three physically distinct regimes within a single model that are frequently discussed for 4 f - or 5 f -electron compounds as separate model situations. We identify these regimes as (i) the mixed-valence regime, (ii) Kondo/almost-Kondo insulating regime, and (iii) the Kondo-lattice limit when the f -electron occupancy is very close to the f -state half filling, →1 . The nonstandard features of the emerging correlated quantum liquid state are stressed.

Entangled cloning of stabilizer codes and free fermions

NASA Astrophysics Data System (ADS)

Hsieh, Timothy H.

2016-10-01

Though the no-cloning theorem [Wooters and Zurek, Nature (London) 299, 802 (1982), 10.1038/299802a0] prohibits exact replication of arbitrary quantum states, there are many instances in quantum information processing and entanglement measurement in which a weaker form of cloning may be useful. Here, I provide a construction for generating an "entangled clone" for a particular but rather expansive and rich class of states. Given a stabilizer code or free fermion Hamiltonian, this construction generates an exact entangled clone of the original ground state, in the sense that the entanglement between the original and the exact copy can be tuned to be arbitrarily small but finite, or large, and the relation between the original and the copy can also be modified to some extent. For example, this Rapid Communication focuses on generating time-reversed copies of stabilizer codes and particle-hole transformed ground states of free fermion systems, although untransformed clones can also be generated. The protocol leverages entanglement to simulate a transformed copy of the Hamiltonian without having to physically implement it and can potentially be realized in superconducting qubits or ultracold atomic systems.

Kaon-Nucleon potential from lattice QCD

NASA Astrophysics Data System (ADS)

Ikeda, Y.; Aoki, S.; Doi, T.; Hatsuda, T.; Inoue, T.; Ishii, N.; Murano, K.; Nemura, H.; Sasaki, K.

2010-04-01

We study the K N interactions in the I(Jπ) = 0(1/2-) and 1(1/2-) channels and associated exotic state Θ+ from 2+1 flavor full lattice QCD simulation for relatively heavy quark mass corresponding to mπ = 871 MeV. The s-wave K N potentials are obtained from the Bethe-Salpeter wave function by using the method recently developed by HAL QCD (Hadrons to Atomic nuclei from Lattice QCD) Collaboration. Potentials in both channels reveal short range repulsions: Strength of the repulsion is stronger in the I = 1 potential, which is consistent with the prediction of the Tomozawa-Weinberg term. The I = 0 potential is found to have attractive well at mid range. From these potentials, the K N scattering phase shifts are calculated and compared with the experimental data.

Synchronization of a self-sustained cold-atom oscillator

NASA Astrophysics Data System (ADS)

Heimonen, H.; Kwek, L. C.; Kaiser, R.; Labeyrie, G.

2018-04-01

Nonlinear oscillations and synchronization phenomena are ubiquitous in nature. We study the synchronization of self-oscillating magneto-optically trapped cold atoms to a weak external driving. The oscillations arise from a dynamical instability due the competition between the screened magneto-optical trapping force and the interatomic repulsion due to multiple scattering of light. A weak modulation of the trapping force allows the oscillations of the cloud to synchronize to the driving. The synchronization frequency range increases with the forcing amplitude. The corresponding Arnold tongue is experimentally measured and compared to theoretical predictions. Phase locking between the oscillator and drive is also observed.

Phantom force induced by tunneling current: a characterization on Si(111).

PubMed

Weymouth, A J; Wutscher, T; Welker, J; Hofmann, T; Giessibl, F J

2011-06-03

Simultaneous measurements of tunneling current and atomic forces provide complementary atomic-scale data of the electronic and structural properties of surfaces and adsorbates. With these data, we characterize a strong impact of the tunneling current on the measured force on samples with limited conductivity. The effect is a lowering of the effective gap voltage through sample resistance which in turn lowers the electrostatic attraction, resulting in an apparently repulsive force. This effect is expected to occur on other low-conductance samples, such as adsorbed molecules, and to strongly affect Kelvin probe measurements when tunneling occurs.

The mathematics of a quantum Hamiltonian computing half adder Boolean logic gate.

PubMed

Dridi, G; Julien, R; Hliwa, M; Joachim, C

2015-08-28

The mathematics behind the quantum Hamiltonian computing (QHC) approach of designing Boolean logic gates with a quantum system are given. Using the quantum eigenvalue repulsion effect, the QHC AND, NAND, OR, NOR, XOR, and NXOR Hamiltonian Boolean matrices are constructed. This is applied to the construction of a QHC half adder Hamiltonian matrix requiring only six quantum states to fullfil a half Boolean logical truth table. The QHC design rules open a nano-architectronic way of constructing Boolean logic gates inside a single molecule or atom by atom at the surface of a passivated semi-conductor.

Tetramers of Two Heavy and Two Light Bosons

NASA Astrophysics Data System (ADS)

Naidon, Pascal

2018-07-01

This article considers the bound states of two heavy and two light bosons, when a short-range force attracts the bosons of different mass, and a short-range force repels the light bosons. The existence of such four-body bound states results from the competition between these two forces. For a given strength of the attraction, the critical strength of the repulsion necessary to unbind the four particles is calculated. This study is motivated by the experimental realisation of impurity atoms immersed in an atomic Bose-Einstein condensate, and aims at determining in which regime only one boson contributes to binding two impurities.

Surface Forces Apparatus Measurements of Interactions between Rough and Reactive Calcite Surfaces.

PubMed

Dziadkowiec, Joanna; Javadi, Shaghayegh; Bratvold, Jon E; Nilsen, Ola; Røyne, Anja

2018-06-26

nm-Range forces acting between calcite surfaces in water affect macroscopic properties of carbonate rocks and calcite-based granular materials and are significantly influenced by calcite surface recrystallization. We suggest that the repulsive mechanical effects related to nm-scale surface recrystallization of calcite in water could be partially responsible for the observed decrease of cohesion in calcitic rocks saturated with water. Using the surface forces apparatus, we simultaneously followed the calcite reactivity and measured the forces in water in two surface configurations: between two rough calcite surfaces (CC) and between rough calcite and a smooth mica surface (CM). We used nm-scale rough, polycrystalline calcite films prepared by atomic layer deposition. We measured only repulsive forces in CC in CaCO 3 -saturated water, which was related to roughness and possibly to repulsive hydration effects. Adhesive or repulsive forces were measured in CM in CaCO 3 -saturated water depending on calcite roughness, and the adhesion was likely enhanced by electrostatic effects. The pull-off adhesive force in CM became stronger with time, and this increase was correlated with a decrease of roughness at contacts, the parameter which could be estimated from the measured force-distance curves. That suggested a progressive increase of real contact areas between the surfaces, caused by gradual pressure-driven deformation of calcite surface asperities during repeated loading-unloading cycles. Reactivity of calcite was affected by mass transport across nm- to μm-thick gaps between the surfaces. Major roughening was observed only for the smoothest calcite films, where gaps between two opposing surfaces were nm-thick over μm-sized areas and led to force of crystallization that could overcome confining pressures of the order of MPa. Any substantial roughening of calcite caused a significant increase of the repulsive mechanical force contribution.

The He2 potential at small distances

NASA Technical Reports Server (NTRS)

Ceperley, D. M.; Partridge, H.

1986-01-01

Quantum Monte Carlo methods have been used to determine the exact Born-Oppenheimer interaction energy of two helium atoms with internuclear separations between 0.5 and 1.8 A. There is reasonable agreement with potentials derived from scattering data, however the semiempirical Aziz potential is too repulsive for separation less than 1.8 A. A new potential for this region is proposed.

Restricted Closed Shell Hartree Fock Roothaan Matrix Method Applied to Helium Atom Using Mathematica

ERIC Educational Resources Information Center

Acosta, César R.; Tapia, J. Alejandro; Cab, César

2014-01-01

Slater type orbitals were used to construct the overlap and the Hamiltonian core matrices; we also found the values of the bi-electron repulsion integrals. The Hartree Fock Roothaan approximation process starts with setting an initial guess value for the elements of the density matrix; with these matrices we constructed the initial Fock matrix.…

Roles of additives and surface control in slurry atomization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsai, S.C.

1990-03-01

This quartery report describes a quantitative correlation between the flow behavior index of a micronized coal slurry and the interparticular van der Waals attraction force a measured by the Hamaker constant. Preliminary results on the effects of interparticular electrostatic repulsion and the liquid viscosity on both the flow behavior and the relative viscosity are also presented. 4 refs., 2 figs., 1 tab.

Roles of additives and surface control in slurry atomization. Quarterly report, April 5, 1990

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsai, S.C.

1990-03-01

This quarterly report describes a quantitative correlation between the flow behavior index of a micronized coal slurry and the interparticular van der Waals attraction force as measured by the Hamaker constant. Preliminary results on the effects of interparticular electrostatic repulsion and the liquid viscosity on both the flow behavior and the relative viscosity are also presented.

Antiferromagnetism, confinement and spin response in the QED(3) effective theory of high-temperature superconductivity

NASA Astrophysics Data System (ADS)

Seradjeh, Babak Hosseyni

In this thesis, we study the effective theory of a phase-fluctuating d-wave superconductor at zero temperature, formulated by quantum electrodynamics in three space-time dimensions (QED3). This theory describes the quantum critical behaviour in underdoped high-temperature superconductors in terms of an emergent gauge field. The gauge field couples minimally to nodal spin degrees of freedom (spinons) at low energies. It is massive in the superconductor but exhibits Maxwell dynamics when superconductivity is destroyed by strong phase fluctuations of the Cooper pairs. We show that, when dynamical chiral symmetry breaking in QED3 is supplemented by residual interactions, namely, the velocity anisotropy around the nodes, short-range repulsion between electrons, and nonlinear effects of dispersion (all irrelevant for the critical behaviour itself), the loss of superconductivity gives rise to an antiferromagnetic state, in accord with observation. Then, we turn to the problem of confinement of spinons outside the superconducting phase. We assume that the gauge group is a compact U(1) and, thus, allows for monopole configurations. In the absence of fermions, the interaction between monopoles is Coulombic, monopoles form a free plasma, and static fermionic charge is confined for all values of the gauge coupling by a linear potential mediated by free monopoles. We show that this permanent confinement survives in the presence of dynamical fermionic matter. This work comprises three separate studies. We first support our claim, for relativistic fermions, by an electrostatic study of the monopole gas. This is backed up by a controlled renormalization group analysis on the equivalent sine-Gordon theory. In the second study, we extend these findings to the non-relativistic case, with a spinon Fermi surface. In the last study, we provide a variational approach to the problem, in agreement with our other works. Finally, we focus our attention on the more practical application of the QED3 theory to spin response in the superconductor, relevant for neutron scattering measurements. We show that the theory explains the observed spin gap numerically and the evolution of the response in energy and momenta qualitatively. We study the issue of resonance in these measurements by developing a formalism for exciton bound states. Keywords. High-temperature superconductivity; Antiferromagnetism; Spinons; Spin response; Three-dimensional quantum electrodynamics; Chiral symmetry breaking; Confinement; Duality transformation; renormalization group; Variational methods;

Nonlocal gradient corrections to the exchange free energy of an inhomogeneous many-fermion system at finite temperature

NASA Astrophysics Data System (ADS)

Geldart, D. J. W.; Dunlap, E.; Glasser, M. L.; Shegelski, Mark R. A.

1993-10-01

A general exact result is derived for the coefficient B x( n; T) which determines the first gradient correction to the leading exchange contribution to the free energy at finite temperature of a weakly inhomogeneous extended many fermion system having arbitrary two-body interactions. Explicit analytical results are given in the case of bare Coulomb interactions, and the case of statically screened Coulomb interactions is studied numerically. It is shown that nonanalytical structure leads to different limiting values of B x( n; T) when the inverse screening length and the temperature are both small. Some implications for physical many-electron systems are discussed, including the reasons for discrepancies between the first principles and semiempirical gradient coefficients for atomic exchange energies.

Hyperfine structure of 2Σ molecules containing alkaline-earth-metal atoms

NASA Astrophysics Data System (ADS)

Aldegunde, Jesus; Hutson, Jeremy M.

2018-04-01

Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this area, including RbSr, LiYb, RbYb, CaF, and SrF. We find substantial hyperfine coupling constants for the fermionic isotopes of the alkaline-earth-metal and Yb atoms. We discuss the hyperfine level patterns and Zeeman splittings expected for these molecules. The results will be important both to experiments aimed at forming ultracold open-shell molecules and to their applications.

Spatially resolving density-dependent screening around a single charged atom in graphene

NASA Astrophysics Data System (ADS)

Wong, Dillon; Corsetti, Fabiano; Wang, Yang; Brar, Victor W.; Tsai, Hsin-Zon; Wu, Qiong; Kawakami, Roland K.; Zettl, Alex; Mostofi, Arash A.; Lischner, Johannes; Crommie, Michael F.

2017-05-01

Electrons in two-dimensional graphene sheets behave as interacting chiral Dirac fermions and have unique screening properties due to their symmetry and reduced dimensionality. By using a combination of scanning tunneling spectroscopy measurements and theoretical modeling we have characterized how graphene's massless charge carriers screen individual charged calcium atoms. A backgated graphene device configuration has allowed us to directly visualize how the screening length for this system can be tuned with carrier density. Our results provide insight into electron-impurity and electron-electron interactions in a relativistic setting with important consequences for other graphene-based electronic devices.

Resolved Sideband Spectroscopy for the Detection of Weak Optical Transitions

DTIC Science & Technology

2013-08-01

Lett. 81, 317 (1998). [12] T. Baba and I. Waki , “Cooling and Mass-Analysis of Molecules Using Laser-Cooled Atoms,” Jpn. J. Appl. Phys 35, L1134 (1996...fermions,” Phys. Rev. A: At. Mol. Opt. Phys. 65, 043601 (2002). [26] T. Baba and I. Waki , “Spectral shape of in situ mass spectra of sympathetically cooled

Long range magnetic ordering of ultracold fermions in an optical lattice

NASA Astrophysics Data System (ADS)

Duarte, P. M.; Hart, R. A.; Yang, T.-L.; Hulet, R. G.

2013-05-01

We present progress towards the observation of long range antiferromagnetic (AFM) ordering of fermionic 6Li atoms in an optical lattice. We prepare a two spin state mixture of 106 atoms at T /TF = 0 . 1 by evaporatively cooling in an optical dipole trap. The sample is then transferred to a dimple trap formed by three retroreflected laser beams at 1064 nm that propagate in orthogonal directions. The polarization of the retroreflected light is controlled using liquid crystal retarders, which allow us to adiabatically transform the dimple trap into a 3D lattice. Overlapped with each of the three dimple/lattice beams is a beam at 532 nm, which can cancel the harmonic confinement and flatten the band structure in the lattice. This setup offers the possibility of implementing proposed schemes which enlarge the size of the AFM phase in the trap. As a probe for AFM we use Bragg scattering of light. We have observed Bragg scattering off of the (100) lattice planes, and using an off-angle probe we can see the diffuse scattering from the sample which serves as background for the small signals expected before the onset of AFM ordering. Supported by NSF, ONR, DARPA, and the Welch Foundation.

Geometrically frustrated magnetic structures of the heavy-fermion compound CePdAl studied by powder neutron diffraction

NASA Astrophysics Data System (ADS)

Dönni, A.; Ehlers, G.; Maletta, H.; Fischer, P.; Kitazawa, H.; Zolliker, M.

1996-12-01

The heavy-fermion compound CePdAl with ZrNiAl-type crystal structure (hexagonal space group 0953-8984/8/50/043/img8) was investigated by powder neutron diffraction. The triangular coordination symmetry of magnetic Ce atoms on site 3f gives rise to geometrical frustration. CePdAl orders below 0953-8984/8/50/043/img9 with an incommensurate antiferromagnetic propagation vector 0953-8984/8/50/043/img10, and a longitudinal sine-wave (LSW) modulated spin arrangement. Magnetically ordered moments at Ce(1) and Ce(3) coexist with frustrated disordered moments at Ce(2). The experimentally determined magnetic structure is in agreement with group theoretical symmetry analysis considerations, calculated by the program MODY, which confirm that for Ce(2) an ordered magnetic moment parallel to the magnetically easy c-axis is forbidden by symmetry. Further low-temperature experiments give evidence for a second magnetic phase transition in CePdAl between 0.6 and 1.3 K. Magnetic structures of CePdAl are compared with those of the isostructural compound TbNiAl, where a non-zero ordered magnetic moment for the geometrically frustrated Tb(2) atoms is allowed by symmetry.

Lifetime of Feshbach dimers in a Fermi-Fermi mixture of 6Li and 40K

NASA Astrophysics Data System (ADS)

Jag, M.; Cetina, M.; Lous, R. S.; Grimm, R.; Levinsen, J.; Petrov, D. S.

2016-12-01

We present a joint experimental and theoretical investigation of the lifetime of weakly bound dimers formed near narrow interspecies Feshbach resonances in mass-imbalanced Fermi-Fermi systems, considering the specific example of a mixture of 6Li and 40K atoms. Our work addresses the central question of the increase in the stability of the dimers resulting from Pauli suppression of collisional losses, which is a well-known effect in mass-balanced fermionic systems near broad resonances. We present measurements of the spontaneous dissociation of dimers in dilute samples, and of the collisional losses in dense samples arising from both dimer-dimer processes and from atom-dimer processes. We find that all loss processes are suppressed close to the Feshbach resonance. Our general theoretical approach for fermionic mixtures near narrow Feshbach resonances provides predictions for the suppression of collisional decay as a function of the detuning from resonance, and we find excellent agreement with the experimental benchmarks provided by our 40K-6Li system. We finally present model calculations for other Feshbach-resonant Fermi-Fermi systems, which are of interest for experiments in the near future.

Quantum measurement-induced dynamics of many-body ultracold bosonic and fermionic systems in optical lattices

NASA Astrophysics Data System (ADS)

Mazzucchi, Gabriel; Kozlowski, Wojciech; Caballero-Benitez, Santiago F.; Elliott, Thomas J.; Mekhov, Igor B.

2016-02-01

Trapping ultracold atoms in optical lattices enabled numerous breakthroughs uniting several disciplines. Coupling these systems to quantized light leads to a plethora of new phenomena and has opened up a new field of study. Here we introduce an unusual additional source of competition in a many-body strongly correlated system: We prove that quantum backaction of global measurement is able to efficiently compete with intrinsic short-range dynamics of an atomic system. The competition becomes possible due to the ability to change the spatial profile of a global measurement at a microscopic scale comparable to the lattice period without the need of single site addressing. In coherence with a general physical concept, where new competitions typically lead to new phenomena, we demonstrate nontrivial dynamical effects such as large-scale multimode oscillations, long-range entanglement, and correlated tunneling, as well as selective suppression and enhancement of dynamical processes beyond the projective limit of the quantum Zeno effect. We demonstrate both the breakup and protection of strongly interacting fermion pairs by measurement. Such a quantum optical approach introduces into many-body physics novel processes, objects, and methods of quantum engineering, including the design of many-body entangled environments for open systems.

Acidic pH retards the fibrillization of human Islet Amyloid Polypeptide due to electrostatic repulsion of histidines.

PubMed

Li, Yang; Xu, Weixin; Mu, Yuguang; Zhang, John Z H

2013-08-07

The human Islet Amyloid Polypeptide (hIAPP) is the major constituent of amyloid deposits in pancreatic islets of type-II diabetes. IAPP is secreted together with insulin from the acidic secretory granules at a low pH of approximately 5.5 to the extracellular environment at a neutral pH. The increased accumulation of extracellular hIAPP in diabetes indicates that changes in pH may promote amyloid formation. To gain insights and underlying mechanisms of the pH effect on hIAPP fibrillogenesis, all-atom molecular dynamics simulations in explicit solvent model were performed to study the structural properties of five hIAPP protofibrillar oligomers, under acidic and neutral pH, respectively. In consistent with experimental findings, simulation results show that acidic pH is not conducive to the structural stability of these oligomers. This provides a direct evidence for a recent experiment [L. Khemtemourian, E. Domenech, J. P. F. Doux, M. C. Koorengevel, and J. A. Killian, J. Am. Chem. Soc. 133, 15598 (2011)], which suggests that acidic pH inhibits the fibril formation of hIAPP. In addition, a complementary coarse-grained simulation shows the repulsive electrostatic interactions among charged His18 residues slow down the dimerization process of hIAPP by twofold. Besides, our all-atom simulations reveal acidic pH mainly affects the local structure around residue His18 by destroying the surrounding hydrogen-bonding network, due to the repulsive interactions between protonated interchain His18 residues at acidic pH. It is also disclosed that the local interactions nearby His18 operating between adjacent β-strands trigger the structural transition, which gives hints to the experimental findings that the rate of hIAPP fibril formation and the morphologies of the fibrillar structures are strongly pH-dependent.

Cooling Atomic Gases With Disorder

DOE PAGES

Paiva, Thereza; Khatami, Ehsan; Yang, Shuxiang; ...

2015-12-10

Cold atomic gases have proven capable of emulating a number of fundamental condensed matter phenomena including Bose-Einstein condensation, the Mott transition, Fulde-Ferrell-Larkin-Ovchinnikov pairing, and the quantum Hall effect. Cooling to a low enough temperature to explore magnetism and exotic superconductivity in lattices of fermionic atoms remains a challenge. Here in this paper, we propose a method to produce a low temperature gas by preparing it in a disordered potential and following a constant entropy trajectory to deliver the gas into a nondisordered state which exhibits these incompletely understood phases. We show, using quantum Monte Carlo simulations, that we can approachmore » the Néel temperature of the three-dimensional Hubbard model for experimentally achievable parameters. Recent experimental estimates suggest the randomness required lies in a regime where atom transport and equilibration are still robust.« less

Spin-orbital quantum liquid on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Corboz, Philippe

2013-03-01

The symmetric Kugel-Khomskii can be seen as a minimal model describing the interactions between spin and orbital degrees of freedom in transition-metal oxides with orbital degeneracy, and it is equivalent to the SU(4) Heisenberg model of four-color fermionic atoms. We present simulation results for this model on various two-dimensional lattices obtained with infinite projected-entangled pair states (iPEPS), an efficient variational tensor-network ansatz for two dimensional wave functions in the thermodynamic limit. This approach can be seen as a two-dimensional generalization of matrix product states - the underlying ansatz of the density matrix renormalization group method. We find a rich variety of exotic phases: while on the square and checkerboard lattices the ground state exhibits dimer-Néel order and plaquette order, respectively, quantum fluctuations on the honeycomb lattice destroy any order, giving rise to a spin-orbital liquid. Our results are supported from flavor-wave theory and exact diagonalization. Furthermore, the properties of the spin-orbital liquid state on the honeycomb lattice are accurately accounted for by a projected variational wave-function based on the pi-flux state of fermions on the honeycomb lattice at 1/4-filling. In that state, correlations are algebraic because of the presence of a Dirac point at the Fermi level, suggesting that the ground state is an algebraic spin-orbital liquid. This model provides a good starting point to understand the recently discovered spin-orbital liquid behavior of Ba3CuSb2O9. The present results also suggest to choose optical lattices with honeycomb geometry in the search for quantum liquids in ultra-cold four-color fermionic atoms. We acknowledge the financial support from the Swiss National Science Foundation.

Crystallization tendencies of modelled Lennard-Jones liquids with different attractions

NASA Astrophysics Data System (ADS)

Valdès, L.-C.; Gerges, J.; Mizuguchi, T.; Affouard, F.

2018-01-01

Molecular dynamics simulations are performed on simple models composed of monoatomic Lennard-Jones atoms for which the repulsive interaction is the same but the attractive part is tuned. We investigate the precise role of the attractive part of the interaction potential on different structural, dynamical, and thermodynamical properties of these systems in the liquid and crystalline states. It includes crystallization trends for which the main physical ingredients involved have been computed: the diffusion coefficient, the Gibbs energy difference between the liquid and the crystalline state, and the crystal-liquid interfacial free energy. Results are compared with predictions from the classical nucleation theory including transient and steady-state regimes at moderate and deeper undercooling. The question of the energetic and entropic impact of the repulsive and attractive part of the interaction potential towards crystallization is also addressed.

Modeling the Stability of Topological Matter in Optical Lattices

DTIC Science & Technology

2013-05-18

that vortex attachment to each particle helps screen the otherwise strong inter- particle repulsion by tuning the size of correlation holes. Figure 3...electric and ferromagnetic order in complex multiferroic materi - als presents a set of compelling fundamental condensed matter physics problems with... particle interactions and heating. I will examine interacting atoms in square optical lattices with spin orbit coupling, and more generally, gauge fields

Adsorption of xenon on vicinal copper and platinum surfaces

NASA Astrophysics Data System (ADS)

Baker, Layton

The adsorption of xenon was studied on Cu(111), Cu(221), Cu(643) and on Pt(111), Pt(221), and Pt(531) using low energy electron diffraction (LEED), temperature programmed desorption (TPD) of xenon, and ultraviolet photoemission of adsorbed xenon (PAX). These experiments were performed to study the atomic and electronic structure of stepped and step-kinked, chiral metal surfaces. Xenon TPD and PAX were performed on each surface in an attempt to titrate terrace, step edge, and kink adsorption sites by adsorption energetics (TPD) and local work function differences (PAX). Due to the complex behavior of xenon on the vicinal copper and platinum metal surfaces, adsorption sites on these surfaces could not be adequately titrated by xenon TPD. On Cu(221) and Cu(643), xenon desorption from step adsorption sites was not apparent leading to the conclusion that the energy difference between terrace and step adsorption is minuscule. On Pt(221) and Pt(531), xenon TPD indicated that xenon prefers to bond at step edges and that the xenon-xenon interaction at step edges in repulsive but no further indication of step-kink adsorption was observed. The Pt(221) and Pt(531) TPD spectra indicated that the xenon overlayer undergoes strong compression near monolayer coverage on these surfaces due to repulsion between step-edge adsorbed xenon and other encroaching xenon atoms. The PAX experiments on the copper and platinum surfaces demonstrated that the step adsorption sites have lower local work functions than terrace adsorption sites and that higher step density leads to a larger separation in the local work function of terrace and step adsorption sites. The PAX spectra also indicated that, for all surfaces studied at 50--70 K, step adsorption is favored at low coverage but the step sites are not saturated until monolayer coverage is reached; this observation is due to the large entropy difference between terrace and step adsorption states and to repulsive interactions between xenon atoms adsorbed at step edges (on the platinum surfaces). The results herein provide several novel observations regarding the adsorptive behavior of xenon on vicinal copper and platinum surfaces.

Critical screening in the one- and two-electron Yukawa atoms

NASA Astrophysics Data System (ADS)

Montgomery, H. E.; Sen, K. D.; Katriel, Jacob

2018-02-01

The one- and two-electron Yukawa atoms, also referred to as the Debye-Hückel or screened Coulomb atoms, have been topics of considerable interest both for intrinsic reasons and because of their relevance to terrestrial and astrophysical plasmas. At sufficiently high screening the one-electron Yukawa atom ceases to be bound. Some calculations appeared to suggest that as the screening increases in the ground state of the two-electron Yukawa atom (in which both the one-particle attraction and the interparticle repulsion are screened) the two electrons are detached simultaneously, at the same screening constant at which the one-electron atom becomes unbound. Our results rule this scenario out, offering an alternative that is not less interesting. In particular, it is found that for Z <1 a mild amount of screening actually increases the binding energy of the second electron. At the nuclear charge Zc≈0.911028 ... , at which the bare Coulomb two-electron atom becomes unbound, and even over a range of lower nuclear charges, an appropriate amount of screening gives rise to a bound two-electron system.

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuechler, Erich R.; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431; Giese, Timothy J.

2015-12-21

Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom’s local electronic structure. This oversight results in a model whereby short-ranged exchange-repulsion and long-ranged dispersion interactions are invariant to changes in the local atomic charge, leading to accuracy limitations for chemical reactions where significant atomic charge transfer can occur along the reaction coordinate. The present work presents a variational, charge-dependent exchange-repulsion andmore » dispersion model, referred to as the charge-dependent exchange and dispersion (QXD) model, for hybrid QM/MM simulations. Analytic expressions for the energy and gradients are provided, as well as a description of the integration of the model into existing QM/MM frameworks, allowing QXD to replace traditional LJ interactions in simulations of reactive condensed phase systems. After initial validation against QM data, the method is demonstrated by capturing the solvation free energies of a series of small, chlorine-containing compounds that have varying charge on the chlorine atom. The model is further tested on the S{sub N}2 attack of a chloride anion on methylchloride. Results suggest that the QXD model, unlike the traditional LJ model, is able to simultaneously obtain accurate solvation free energies for a range of compounds while at the same time closely reproducing the experimental reaction free energy barrier. The QXD interaction model allows explicit coupling of atomic charge with many-body exchange and dispersion interactions that are related to atomic size and provides a more accurate and robust representation of non-electrostatic non-bonded QM/MM interactions.« less

Spontaneous spherical symmetry breaking in atomic confinement

NASA Astrophysics Data System (ADS)

Sveshnikov, Konstantin; Tolokonnikov, Andrey

2017-07-01

The effect of spontaneous breaking of initial SO(3) symmetry is shown to be possible for an H-like atom in the ground state, when it is confined in a spherical box under general boundary conditions of "not going out" through the box surface (i.e. third kind or Robin's ones), for a wide range of physically reasonable values of system parameters. The most novel and nontrivial result, which has not been reported previously, is that such an effect takes place not only for attractive, but also for repulsive interactions of atomic electrons with the cavity environment. Moreover, in the limit of a large box size R ≫ aB the regime of an atom, soaring over a plane with boundary condition of "not going out", is reproduced, rather than a spherically symmetric configuration, which would be expected on the basis of the initial SO(3) symmetry of the problem.

Plasmon excitations in doped square-lattice atomic clusters

NASA Astrophysics Data System (ADS)

Wang, Yaxin; Yu, Ya-Bin

2017-12-01

Employing the tight-binding model, we theoretically study the properties of the plasmon excitations in doped square-lattice atomic clusters. The results show that the dopant atoms would blur the absorption spectra, and give rise to extra plasmon resonant peaks as reported in the literature; however, our calculated external-field induced oscillating charge density shows that no obvious evidences indicate the so-called local mode of plasmon appearing in two-dimensional-doped atomic clusters, but the dopants may change the symmetry of the charge distribution. Furthermore, we show that the disorder of the energy level due to dopant makes the absorption spectrum has a red- or blue-shift, which depends on the position of impurities; disorder of hopping due to dopant makes a blue- or red-shift, a larger (smaller) hopping gives a blue-shift (red-shift); and a larger (smaller) host-dopant and dopant-dopant intersite coulomb repulsion induces a blue-shift (red-shift).

Nodal Topological Phases in s-wave Superfluid of Ultracold Fermionic Gases

NASA Astrophysics Data System (ADS)

Huang, Bei-Bing; Yang, Xiao-Sen

2018-02-01

The gapless Weyl superfluid has been widely studied in the three-dimensional ultracold fermionic superfluid. In contrast to Weyl superfluid, there exists another kind of gapless superfluid with topologically protected nodal lines, which can be regarded as the superfluid counterpart of nodal line semimetal in the condensed matter physics, just as Weyl superfluid with Weyl semimetal. In this paper we study the ground states of the cold fermionic gases in cubic optical lattices with one-dimensional spin-orbit coupling and transverse Zeeman field and map out the topological phase diagram of the system. We demonstrate that in addition to a fully gapped topologically trivial phase, some different nodal line superfluid phases appear when the Zeeman field is adjusted. The presence of topologically stable nodal lines implies the dispersionless zero-energy flat band in a finite region of the surface Brillouin zone. Experimentally these nodal line superfluid states can be detected via the momentum-resolved radio-frequency spectroscopy. The nodal line topological superfluid provide fertile grounds for exploring exotic quantum matters in the context of ultracold atoms. Supported by National Natural Science Foundation of China under Grant Nos. 11547047 and 11504143

Nanoscale Measurements of Magnetism & Spin Coherence in Semiconductors

DTIC Science & Technology

2015-12-17

superconductor created by magnetic defects. These energy-resolved studies are distinct from typical spin-selective measurements performed previously using...MacDonald, B. A. Bernevig, A. Yazdani. Observation of Majorana fermions in ferromagnetic atomic chains on a superconductor , Science, (10 2014): 602... superconductor , Physical Review B, (07 2013): 0. doi: 10.1103/PhysRevB.88.020407 TOTAL: 4 Number of Papers published in peer-reviewed journals

Broad Feshbach resonance in the 6Li-40K mixture.

PubMed

Tiecke, T G; Goosen, M R; Ludewig, A; Gensemer, S D; Kraft, S; Kokkelmans, S J J M F; Walraven, J T M

2010-02-05

We study the widths of interspecies Feshbach resonances in a mixture of the fermionic quantum gases 6Li and 40K. We develop a model to calculate the width and position of all available Feshbach resonances for a system. Using the model, we select the optimal resonance to study the {6}Li/{40}K mixture. Experimentally, we obtain the asymmetric Fano line shape of the interspecies elastic cross section by measuring the distillation rate of 6Li atoms from a potassium-rich 6Li/{40}K mixture as a function of magnetic field. This provides us with the first experimental determination of the width of a resonance in this mixture, DeltaB=1.5(5) G. Our results offer good perspectives for the observation of universal crossover physics using this mass-imbalanced fermionic mixture.

Analytical pair correlations in ideal quantum gases: temperature-dependent bunching and antibunching.

PubMed

Bosse, J; Pathak, K N; Singh, G S

2011-10-01

The fluctuation-dissipation theorem together with the exact density response spectrum for ideal quantum gases has been utilized to yield a new expression for the static structure factor, which we use to derive exact analytical expressions for the temperature-dependent pair distribution function g(r) of the ideal gases. The plots of bosonic and fermionic g(r) display "Bose pile" and "Fermi hole" typically akin to bunching and antibunching as observed experimentally for ultracold atomic gases. The behavior of spin-scaled pair correlation for fermions is almost featureless, but bosons show a rich structure including long-range correlations near T(c). The coherent state at T=0 shows no correlation at all, just like single-mode lasers. The depicted decreasing trend in correlation with decrease in temperature for T

Strain manipulation of Majorana fermions in graphene armchair nanoribbons

NASA Astrophysics Data System (ADS)

Wang, Zhen-Hua; Castro, Eduardo V.; Lin, Hai-Qing

2018-01-01

Graphene nanoribbons with armchair edges are studied for externally enhanced but realistic parameter values: enhanced Rashba spin-orbit coupling due to proximity to a transition-metal dichalcogenide, such as WS2, and enhanced Zeeman field due to exchange coupling with a magnetic insulator, such as EuS under an applied magnetic field. The presence of s -wave superconductivity, induced either by proximity or by decoration with alkali-metal atoms, such as Ca or Li, leads to a topological superconducting phase with Majorana end modes. The topological phase is highly sensitive to the application of uniaxial strain with a transition to the trivial state above a critical strain well below 0.1%. This sensitivity allows for real-space manipulation of Majorana fermions by applying nonuniform strain profiles. Similar manipulation is also possible by applying an inhomogeneous Zeeman field or chemical potential.

Nonlinear tapping dynamics of multi-walled carbon nanotube tipped atomic force microcantilevers

NASA Astrophysics Data System (ADS)

Lee, S. I.; Howell, S. W.; Raman, A.; Reifenberger, R.; Nguyen, C. V.; Meyyappan, M.

2004-05-01

The nonlinear dynamics of an atomic force microcantilever (AFM) with an attached multi-walled carbon nanotube (MWCNT) tip is investigated experimentally and theoretically. We present the experimental nonlinear frequency response of a MWCNT tipped microcantilever in the tapping mode. Several unusual features in the response distinguish it from those traditionally observed for conventional tips. The MWCNT tipped AFM probe is apparently immune to conventional imaging instabilities related to the coexistence of attractive and repulsive tapping regimes. A theoretical interaction model for the system using an Euler elastica MWCNT model is developed and found to predict several unusual features of the measured nonlinear response.

Observations of density fluctuations in an elongated Bose gas: ideal gas and quasicondensate regimes.

PubMed

Esteve, J; Trebbia, J-B; Schumm, T; Aspect, A; Westbrook, C I; Bouchoule, I

2006-04-07

We report in situ measurements of density fluctuations in a quasi-one-dimensional 87Rb Bose gas at thermal equilibrium in an elongated harmonic trap. We observe an excess of fluctuations compared to the shot-noise level expected for uncorrelated atoms. At low atomic density, the measured excess is in good agreement with the expected "bunching" for an ideal Bose gas. At high density, the measured fluctuations are strongly reduced compared to the ideal gas case. We attribute this reduction to repulsive interatomic interactions. The data are compared with a calculation for an interacting Bose gas in the quasicondensate regime.

Behaviour of Rotating Bose Einstein Condensates Under Shrinking

NASA Astrophysics Data System (ADS)

Zhai, Hui; Zhou, Qi

2005-01-01

When the repulsive interaction strength between atoms decreases, the size of a rotating Bose-Einstein condensate will consequently shrink. We find that the rotational frequency will increase during the shrinking of condensate, which is a quantum mechanical analogy to ballet dancing. Compared to a non-rotating condensate, the size of a rotating BEC will eventually be saturated at a finite value when the interaction strength is gradually reduced. We also calculate the vortex dynamics induced by the atomic current, and discuss the difference of vortex dynamics in this case and that observed in a recent experiment carried out by the JILA group [Phys. Rev. Lett. 90 (2003) 170405].

Communication: Surface-to-bulk diffusion of isolated versus interacting C atoms in Ni(111) and Cu(111) substrates: A first principle investigation.

PubMed

Harpale, Abhilash; Panesi, Marco; Chew, Huck Beng

2015-02-14

Using first principle calculations, we study the surface-to-bulk diffusion of C atoms in Ni(111) and Cu(111) substrates, and compare the barrier energies associated with the diffusion of an isolated C atom versus multiple interacting C atoms. We find that the preferential Ni-C bonding over C-C bonding induces a repulsive interaction between C atoms located at diagonal octahedral voids in Ni substrates. This C-C interaction accelerates C atom diffusion in Ni with a reduced barrier energy of ∼1 eV, compared to ∼1.4-1.6 eV for the diffusion of isolated C atoms. The diffusion barrier energy of isolated C atoms in Cu is lower than in Ni. However, bulk diffusion of interacting C atoms in Cu is not possible due to the preferential C-C bonding over C-Cu bonding, which results in C-C dimer pair formation near the surface. The dramatically different C-C interaction effects within the different substrates explain the contrasting growth mechanisms of graphene on Ni(111) and Cu(111) during chemical vapor deposition.

Experimental realization of a subwavelength optical potential based on atomic dark state

NASA Astrophysics Data System (ADS)

Wang, Yang; Subhankar, Sarthak; Rolston, Steven; Porto, James

2017-04-01

As a well-established tool optical lattice (OL) provides the unique opportunity to exploit the rich manybody physics. However, ``traditional'' OL, either via laser beam interference or direct projection with spatial light modulator, has a length scale around the wavelength (0.1 10 λ) that is set by diffraction, a fundamental limit from the wave nature of the light. Recent theoretical proposals suggest an alternative route, where the geometric potential, stemming from light-atom interaction, can be engineered to generate a much finer potential landscape which is essentially limited by the wave nature of the slow moving cold atoms. We report on the progress towards an experimental realization of these ideas using degenerate fermionic ytterbium atoms. Such subwavelength optical potential could open the gate to study physics beyond currently available parameter regimes, such as enhanced super-exchange coupling, magnetic dipolar coupling, and tunnel junction in atomtronics.

How can we probe the atom mass currents induced by synthetic gauge fields?

NASA Astrophysics Data System (ADS)

Paramekanti, Arun; Killi, Matthew; Trotzky, Stefan

2013-05-01

Ultracold atomic fermions and bosons in an optical lattice can have quantum ground states which support equilibrium currents in the presence of synthetic magnetic fields or spin orbit coupling. As a tool to uncover these mass currents, we propose using an anisotropic quantum quench of the optical lattice which dynamically converts the current patterns into measurable density patterns. Using analytical calculations and numerical simulations, we show that this scheme can probe diverse equilibrium bulk current patterns in Bose superfluids and Fermi fluids induced by synthetic magnetic fields, as well as detect the chiral edge currents in topological states of atomic matter such as quantum Hall and quantum spin Hall insulators. This work is supported by NSERC of Canada and the Canadian Institute for Advanced Research.

Engineering topological superconductors using surface atomic-layer/molecule hybrid materials

NASA Astrophysics Data System (ADS)

Uchihashi, Takashi

2015-08-01

Surface atomic-layer (SAL) superconductors consisting of epitaxially grown metal adatoms on a clean semiconductor surface have been recently established. Compared to conventional metal thin films, they have two important features: (i) space-inversion symmetry-breaking throughout the system and (ii) high sensitivity to surface adsorption of foreign species. These potentially lead to manifestation of the Rashba effect and a Zeeman field exerted by adsorbed magnetic organic molecules. After introduction of the archetypical SAL superconductor Si(111)-(√7 × √3)-In, we describe how these features are utilized to engineer a topological superconductor with Majorana fermions and discuss its promises and expected challenges.

STRUCTURAL DIVERSITY IN SOLID STATE CHEMISTRY:A Story of Squares and Triangles

NASA Astrophysics Data System (ADS)

Lee, Stephen

1996-10-01

A simple method for calculating the electronic energy of extended solids is discussed in this review. This method is based on the Huckel or tight-binding theory in which an explicit pairwise repulsion is added to the generally attractive forces of the partially filled valence electron bands. An expansion based on the power moments of the electronic density of states is discussed, and the structural energy difference theorem is reviewed. The repulsive energy is found to vary linearly with the second power moment of the electronic density of states. These results are then used to show why there is such a diversity of structure in the solid state. The elemental structures of the main group are rationalized by the above methods. It is the third and fourth power moments (which correspond in part to triangles and squares of bonded atoms) that account for much of the elemental structures of the main group elements of the periodic table. This serves as an introduction to further rationalizations of transition for noble metal alloy, binary and ternary telluride and selenide, and other intermetallic structures.Thus a cohesive picture of both covalent and metallic bonding is presented in this review, illustrating the importance of atomic orbitals and their overlap integrals.

Toward an Experimental Quantum Chemistry: Exploring a New Energy Partitioning.

PubMed

Rahm, Martin; Hoffmann, Roald

2015-08-19

Following the work of L. C. Allen, this work begins by relating the central chemical concept of electronegativity with the average binding energy of electrons in a system. The average electron binding energy, χ̅, is in principle accessible from experiment, through photoelectron and X-ray spectroscopy. It can also be estimated theoretically. χ̅ has a rigorous and understandable connection to the total energy. That connection defines a new kind of energy decomposition scheme. The changing total energy in a reaction has three primary contributions to it: the average electron binding energy, the nuclear-nuclear repulsion, and multielectron interactions. This partitioning allows one to gain insight into the predominant factors behind a particular energetic preference. We can conclude whether an energy change in a transformation is favored or resisted by collective changes to the binding energy of electrons, the movement of nuclei, or multielectron interactions. For example, in the classical formation of H2 from atoms, orbital interactions dominate nearly canceling nuclear-nuclear repulsion and two-electron interactions. While in electron attachment to an H atom, the multielectron interactions drive the reaction. Looking at the balance of average electron binding energy, multielectron, and nuclear-nuclear contributions one can judge when more traditional electronegativity arguments can be justifiably invoked in the rationalization of a particular chemical event.

Variational Two-Particle Density Matrix Calculation for the Hubbard Model Below Half Filling Using Spin-Adapted Lifting Conditions

NASA Astrophysics Data System (ADS)

Verstichel, Brecht; van Aggelen, Helen; Poelmans, Ward; Van Neck, Dimitri

2012-05-01

The variational determination of the two-particle density matrix is an interesting, but not yet fully explored technique that allows us to obtain ground-state properties of a quantum many-body system without reference to an N-particle wave function. The one-dimensional fermionic Hubbard model has been studied before with this method, using standard two- and three-index conditions on the density matrix [J. R. Hammond , Phys. Rev. A 73, 062505 (2006)PLRAAN1050-294710.1103/PhysRevA.73.062505], while a more recent study explored so-called subsystem constraints [N. Shenvi , Phys. Rev. Lett. 105, 213003 (2010)PRLTAO0031-900710.1103/PhysRevLett.105.213003]. These studies reported good results even with only standard two-index conditions, but have always been limited to the half-filled lattice. In this Letter, we establish the fact that the two-index approach fails for other fillings. In this case, a subset of three-index conditions is absolutely needed to describe the correct physics in the strong-repulsion limit. We show that applying lifting conditions [J. R. Hammond , Phys. Rev. APLRAAN1050-2947 71, 062503 (2005)10.1103/PhysRevA.71.062503] is the most economical way to achieve this, while still avoiding the computationally much heavier three-index conditions. A further extension to spin-adapted lifting conditions leads to increased accuracy in the intermediate repulsion regime. At the same time, we establish the feasibility of such studies to the more complicated phase diagram in two-dimensional Hubbard models.

The role of radial nodes of atomic orbitals for chemical bonding and the periodic table.

PubMed

Kaupp, Martin

2007-01-15

The role of radial nodes, or of their absence, in valence orbitals for chemical bonding and periodic trends is discussed from a unified viewpoint. In particular, we emphasize the special role of the absence of a radial node whenever a shell with angular quantum number l is occupied for the first time (lack of "primogenic repulsion"), as with the 1s, 2p, 3d, and 4f shells. Although the consequences of the very compact 2p shell (e.g. good isovalent hybridization, multiple bonding, high electronegativity, lone-pair repulsion, octet rule) are relatively well known, it seems that some of the aspects of the very compact 3d shell in transition-metal chemistry are less well appreciated, e.g., the often weakened and stretched bonds at equilibrium structure, the frequently colored complexes, and the importance of nondynamical electron-correlation effects in bonding. Copyright (c) 2006 Wiley Periodicals, Inc.

Quantum chaos and breaking of all anti-unitary symmetries in Rydberg excitons.

PubMed

Aßmann, Marc; Thewes, Johannes; Fröhlich, Dietmar; Bayer, Manfred

2016-07-01

Symmetries are the underlying principles of fundamental interactions in nature. Chaos in a quantum system may emerge from breaking these symmetries. Compared to vacuum, crystals are attractive for studying quantum chaos, as they not only break spatial isotropy, but also lead to novel quasiparticles with modified interactions. Here we study yellow Rydberg excitons in cuprous oxide which couple strongly to the vacuum light field and interact significantly with crystal phonons, leading to inversion symmetry breaking. In a magnetic field, time-reversal symmetry is also broken and the exciton states show a complex splitting pattern, resulting in quadratic level repulsion for small splittings. In contrast to atomic chaotic systems in a magnetic field, which show only a linear level repulsion, this is a signature of a system where all anti-unitary symmetries are broken simultaneously. This behaviour can otherwise be found only for the electro-weak interaction or engineered billiards.

Visualizing the orientational dependence of an intermolecular potential

NASA Astrophysics Data System (ADS)

Sweetman, Adam; Rashid, Mohammad A.; Jarvis, Samuel P.; Dunn, Janette L.; Rahe, Philipp; Moriarty, Philip

2016-02-01

Scanning probe microscopy can now be used to map the properties of single molecules with intramolecular precision by functionalization of the apex of the scanning probe tip with a single atom or molecule. Here we report on the mapping of the three-dimensional potential between fullerene (C60) molecules in different relative orientations, with sub-Angstrom resolution, using dynamic force microscopy (DFM). We introduce a visualization method which is capable of directly imaging the variation in equilibrium binding energy of different molecular orientations. We model the interaction using both a simple approach based around analytical Lennard-Jones potentials, and with dispersion-force-corrected density functional theory (DFT), and show that the positional variation in the binding energy between the molecules is dominated by the onset of repulsive interactions. Our modelling suggests that variations in the dispersion interaction are masked by repulsive interactions even at displacements significantly larger than the equilibrium intermolecular separation.

Crystal structure of di-chlorido-{4-[(E)-(meth-oxy-imino-κN)meth-yl]-1,3-thia-zol-2-amine-κN (3)}palladium(II).

PubMed

Dyakonenko, Viktorita V; Zholob, Olga O; Orysyk, Svitlana I; Pekhnyo, Vasily I

2015-01-01

In the title compound, [PdCl2(C5H7N3OS)], the Pd(II) atom adopts a distorted square-planar coordination sphere defined by two N atoms of the bidentate ligand and two Cl atoms. The mean deviation from the coordination plane is 0.029 Å. The methyl group is not coplanar with the plane of the metallacycle [torsion angle C-O-N-C = 20.2 (4)°]. Steric repulsion between the methyl group and atoms of the metallacycle is manifested by shortened intra-molecular H⋯C contacts of 2.27, 2.38 and 2.64 Å, as compared with the sum of the van der Waals radii of 2.87 Å. The amino group participates via one H atom in the formation of an intra-molecular N-H⋯Cl hydrogen bond. In the crystal, the other H atom of the amino group links mol-ecules via bifurcated N-H⋯(Cl,O) hydrogen bonds into chains parallel to [001].

Finite-size effects in Luther-Emery phases of Holstein and Hubbard models

NASA Astrophysics Data System (ADS)

Greitemann, J.; Hesselmann, S.; Wessel, S.; Assaad, F. F.; Hohenadler, M.

2015-12-01

The one-dimensional Holstein model and its generalizations have been studied extensively to understand the effects of electron-phonon interaction. The half-filled case is of particular interest, as it describes a transition from a metallic phase with a spin gap due to attractive backscattering to a Peierls insulator with charge-density-wave order. Our quantum Monte Carlo results support the existence of a metallic phase with dominant power-law charge correlations, as described by the Luther-Emery fixed point. We demonstrate that for Holstein and also for purely fermionic models the spin gap significantly complicates finite-size numerical studies, and explains inconsistent previous results for Luttinger parameters and phase boundaries. On the other hand, no such complications arise in spinless models. The correct low-energy theory of the spinful Holstein model is argued to be that of singlet bipolarons with a repulsive, mutual interaction. This picture naturally explains the existence of a metallic phase, but also implies that gapless Luttinger liquid theory is not applicable.

Auxiliary-field quantum Monte Carlo simulations of neutron matter in chiral effective field theory.

PubMed

Wlazłowski, G; Holt, J W; Moroz, S; Bulgac, A; Roche, K J

2014-10-31

We present variational Monte Carlo calculations of the neutron matter equation of state using chiral nuclear forces. The ground-state wave function of neutron matter, containing nonperturbative many-body correlations, is obtained from auxiliary-field quantum Monte Carlo simulations of up to about 340 neutrons interacting on a 10(3) discretized lattice. The evolution Hamiltonian is chosen to be attractive and spin independent in order to avoid the fermion sign problem and is constructed to best reproduce broad features of the chiral nuclear force. This is facilitated by choosing a lattice spacing of 1.5 fm, corresponding to a momentum-space cutoff of Λ=414  MeV/c, a resolution scale at which strongly repulsive features of nuclear two-body forces are suppressed. Differences between the evolution potential and the full chiral nuclear interaction (Entem and Machleidt Λ=414  MeV [L. Coraggio et al., Phys. Rev. C 87, 014322 (2013).

Nanobubbles do not sit alone at the solid-liquid interface.

PubMed

Peng, Hong; Hampton, Marc A; Nguyen, Anh V

2013-05-21

The unexpected stability and anomalous contact angle of gaseous nanobubbles at the hydrophobic solid-liquid interface has been an issue of debate for almost two decades. In this work silicon-nitride tipped AFM cantilevers are used to probe the highly ordered pyrolytic graphite (HOPG)-water interface with and without solvent-exchange (a common nanobubble production method). Without solvent-exchange the force obtained by the single force and force mapping techniques is consistent over the HOPG atomic layers and described by DLVO theory (strong EDL repulsion). With solvent-exchange the force is non-DLVO (no EDL repulsion) and the range of the attractive jump-in (>10 nm) over the surface is grouped into circular areas of longer range, consistent with nanobubbles, and the area of shorter range. The non-DLVO nature of the area between nanobubbles suggests that the interaction is no longer between a silicon-nitride tip and HOPG. Interfacial gas enrichment (IGE) covering the entire area between nanobubbles is suggested to be responsible for the non-DLVO forces. The absence of EDL repulsion suggests that both IGE and nanobubbles are not charged. The coexistence of nanobubbles and IGE provides further evidence of nanobubble stability by dynamic equilibrium. The IGE cannot be removed by contact mode scanning of a cantilever tip in pure water, but in a surfactant (SDS) solution the mechanical action of the tip and the chemical action of the surfactant molecules can successfully remove the enrichment. Strong EDL repulsion between the tip and nanobubbles/IGE in surfactant solutions is due to the polar heads of the adsorbed surfactant molecules.

Quantum Engineering of Strongly Correlated Matter with Ultracold Fermi Gases

DTIC Science & Technology

2013-05-01

aim at realizing model systems of strongly correlated, disordered electrons using ultracold fermionic atoms stored in an optical "crystal". The general...theme is to study high-temperature superfluids, Fermi liquids ("metals") and insulators in the presence of disordered impurities whose influence on...Presidential Early Career Award for Science and Education (PECASE). In this program, we aim at realizing model systems of strongly correlated, disordered

New Forms of Matter in Optical Lattices

DTIC Science & Technology

2016-05-19

Daley, A. M. Läuchli, and P. Zoller Thermal vs. Entanglement Entropy: A Measurement Protocol for Fermionic Atoms with a Quantum Gas Microscope...J. A. Edge, E. Taylor, S. Zhang, S. Trotzky, J. H. Thywissen Transverse Demagnetization Dynamics of a Unitary Fermi Gas Science 344, 722 (2014...Jiang, J Ignacio Cirac, Peter Zoller, Mikhail D Lukin, "Topologically Protected Quantum State Transfer in a Chiral Spin Liquid , "Nature Communications

Cavity QED with hybrid nanocircuits: from atomic-like physics to condensed matter phenomena

NASA Astrophysics Data System (ADS)

Cottet, Audrey; Dartiailh, Matthieu C.; Desjardins, Matthieu M.; Cubaynes, Tino; Contamin, Lauriane C.; Delbecq, Matthieu; Viennot, Jérémie J.; Bruhat, Laure E.; Douçot, Benoit; Kontos, Takis

2017-11-01

Circuit QED techniques have been instrumental in manipulating and probing with exquisite sensitivity the quantum state of superconducting quantum bits coupled to microwave cavities. Recently, it has become possible to fabricate new devices in which the superconducting quantum bits are replaced by hybrid mesoscopic circuits combining nanoconductors and metallic reservoirs. This mesoscopic QED provides a new experimental playground to study the light-matter interaction in electronic circuits. Here, we present the experimental state of the art of mesoscopic QED and its theoretical description. A first class of experiments focuses on the artificial atom limit, where some quasiparticles are trapped in nanocircuit bound states. In this limit, the circuit QED techniques can be used to manipulate and probe electronic degrees of freedom such as confined charges, spins, or Andreev pairs. A second class of experiments uses cavity photons to reveal the dynamics of electron tunneling between a nanoconductor and fermionic reservoirs. For instance, the Kondo effect, the charge relaxation caused by grounded metallic contacts, and the photo-emission caused by voltage-biased reservoirs have been studied. The tunnel coupling between nanoconductors and fermionic reservoirs also enable one to obtain split Cooper pairs, or Majorana bound states. Cavity photons represent a qualitatively new tool to study these exotic condensed matter states.

Cavity QED with hybrid nanocircuits: from atomic-like physics to condensed matter phenomena.

PubMed

Cottet, Audrey; Dartiailh, Matthieu C; Desjardins, Matthieu M; Cubaynes, Tino; Contamin, Lauriane C; Delbecq, Matthieu; Viennot, Jérémie J; Bruhat, Laure E; Douçot, Benoit; Kontos, Takis

2017-11-01

Circuit QED techniques have been instrumental in manipulating and probing with exquisite sensitivity the quantum state of superconducting quantum bits coupled to microwave cavities. Recently, it has become possible to fabricate new devices in which the superconducting quantum bits are replaced by hybrid mesoscopic circuits combining nanoconductors and metallic reservoirs. This mesoscopic QED provides a new experimental playground to study the light-matter interaction in electronic circuits. Here, we present the experimental state of the art of mesoscopic QED and its theoretical description. A first class of experiments focuses on the artificial atom limit, where some quasiparticles are trapped in nanocircuit bound states. In this limit, the circuit QED techniques can be used to manipulate and probe electronic degrees of freedom such as confined charges, spins, or Andreev pairs. A second class of experiments uses cavity photons to reveal the dynamics of electron tunneling between a nanoconductor and fermionic reservoirs. For instance, the Kondo effect, the charge relaxation caused by grounded metallic contacts, and the photo-emission caused by voltage-biased reservoirs have been studied. The tunnel coupling between nanoconductors and fermionic reservoirs also enable one to obtain split Cooper pairs, or Majorana bound states. Cavity photons represent a qualitatively new tool to study these exotic condensed matter states.

Mechanism underlying bioinertness of self-assembled monolayers of oligo(ethyleneglycol)-terminated alkanethiols on gold: protein adsorption, platelet adhesion, and surface forces.

PubMed

Hayashi, Tomohiro; Tanaka, Yusaku; Koide, Yuki; Tanaka, Masaru; Hara, Masahiko

2012-08-07

The mechanism underlying the bioinertness of the self-assembled monolayers of oligo(ethylene glycol)-terminated alkanethiol (OEG-SAM) was investigated with protein adsorption experiments, platelet adhesion tests, and surface force measurements with an atomic force microscope (AFM). In this work, we performed systematic analysis with SAMs having various terminal groups (-OEG, -OH, -COOH, -NH(2), and -CH(3)). The results of the protein adsorption experiment by the quartz crystal microbalance (QCM) method suggested that having one EG unit and the neutrality of total charges of the terminal groups are essential for protein-resistance. In particular, QCM with energy dissipation analyses indicated that proteins absorb onto the OEG-SAM via a very weak interaction compared with other SAMs. Contrary to the protein resistance, at least three EG units as well as the charge neutrality of the SAM are found to be required for anti-platelet adhesion. When the identical SAMs were formed on both AFM probe and substrate, our force measurements revealed that only the OEG-SAMs possessing more than two EG units showed strong repulsion in the range of 4 to 6 nm. In addition, we found that the SAMs with other terminal groups did not exhibit such repulsion. The repulsion between OEG-SAMs was always observed independent of solution conditions [NaCl concentration (between 0 and 1 M) and pH (between 3 and 11)] and was not observed in solution mixed with ethanol, which disrupts the three-dimensional network of the water molecules. We therefore concluded that the repulsion originated from structured interfacial water molecules. Considering the correlation between the above results, we propose that the layer of the structured interfacial water with a thickness of 2 to 3 nm (half of the range of the repulsion observed in the surface force measurements) plays an important role in deterring proteins and platelets from adsorption or adhesion.

Quantum Simulation

NASA Astrophysics Data System (ADS)

Orzel, Chad

2017-06-01

One of the most active areas in atomic, molecular and optical physics is the use of ultracold atomic gases in optical lattices to simulate the behaviour of electrons in condensed matter systems. The larger mass, longer length scale, and tuneable interactions in these systems allow the dynamics of atoms moving in these systems to be followed in real time, and resonant light scattering by the atoms allows this motion to be probed on a microscopic scale using site-resolved imaging. This book reviews the physics of Hubbard-type models for both bosons and fermions in an optical lattice, which give rise to a rich variety of insulating and conducting phases depending on the lattice properties and interparticle interactions. It also discusses the effect of disorder on the transport of atoms in these models, and the recently discovered phenomenon of many-body localization. It presents several examples of experiments using both density and momentum imaging and quantum gas microscopy to study the motion of atoms in optical lattices. These illustrate the power and flexibility of ultracold-lattice analogues for exploring exotic states of matter at an unprecedented level of precision.

Creation of half-metallic f -orbital Dirac fermion with superlight elements in orbital-designed molecular lattice

NASA Astrophysics Data System (ADS)

Cui, Bin; Huang, Bing; Li, Chong; Zhang, Xiaoming; Jin, Kyung-Hwan; Zhang, Lizhi; Jiang, Wei; Liu, Desheng; Liu, Feng

2017-08-01

Magnetism in solids generally originates from the localized d or f orbitals that are hosted by heavy transition-metal elements. Here, we demonstrate a mechanism for designing a half-metallic f -orbital Dirac fermion from superlight s p elements. Combining first-principles and model calculations, we show that bare and flat-band-sandwiched (FBS) Dirac bands can be created when C20 molecules are deposited into a two-dimensional hexagonal lattice, which are composed of f -molecular orbitals (MOs) derived from s p -atomic orbitals (AOs). Furthermore, charge doping of the FBS Dirac bands induces spontaneous spin polarization, converting the system into a half-metallic Dirac state. Based on this discovery, a model of a spin field effect transistor is proposed to generate and transport 100% spin-polarized carriers. Our finding illustrates a concept to realize exotic quantum states by manipulating MOs, instead of AOs, in orbital-designed molecular crystal lattices.

Landau quantization of Dirac fermions in graphene and its multilayers

NASA Astrophysics Data System (ADS)

Yin, Long-Jing; Bai, Ke-Ke; Wang, Wen-Xiao; Li, Si-Yu; Zhang, Yu; He, Lin

2017-08-01

When electrons are confined in a two-dimensional (2D) system, typical quantum-mechanical phenomena such as Landau quantization can be detected. Graphene systems, including the single atomic layer and few-layer stacked crystals, are ideal 2D materials for studying a variety of quantum-mechanical problems. In this article, we review the experimental progress in the unusual Landau quantized behaviors of Dirac fermions in monolayer and multilayer graphene by using scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS). Through STS measurement of the strong magnetic fields, distinct Landau-level spectra and rich level-splitting phenomena are observed in different graphene layers. These unique properties provide an effective method for identifying the number of layers, as well as the stacking orders, and investigating the fundamentally physical phenomena of graphene. Moreover, in the presence of a strain and charged defects, the Landau quantization of graphene can be significantly modified, leading to unusual spectroscopic and electronic properties.

Unconventional pairing symmetry of interacting Dirac fermions on a π -flux lattice

NASA Astrophysics Data System (ADS)

Guo, Huaiming; Khatami, Ehsan; Wang, Yao; Devereaux, Thomas P.; Singh, Rajiv R. P.; Scalettar, Richard T.

2018-04-01

The pairing symmetry of interacting Dirac fermions on the π -flux lattice is studied with the determinant quantum Monte Carlo and numerical linked-cluster expansion methods. The s*- (i.e., extended s -) and d -wave pairing symmetries, which are distinct in the conventional square lattice, are degenerate under the Landau gauge. We demonstrate that the dominant pairing channel at strong interactions is an unconventional d s* -wave phase consisting of alternating stripes of s*- and d -wave phases. A complementary mean-field analysis shows that while the s*- and d -wave symmetries individually have nodes in the energy spectrum, the d s* channel is fully gapped. The results represent a new realization of pairing in Dirac systems, connected to the problem of chiral d -wave pairing on the honeycomb lattice, which might be more readily accessed by cold-atom experiments.

Unconventional pairing symmetry of interacting Dirac fermions on a π -flux lattice

DOE PAGES

Guo, Huaiming; Khatami, Ehsan; Wang, Yao; ...

2018-04-20

The pairing symmetry of interacting Dirac fermions on the π-flux lattice is studied with the determinant quantum Monte Carlo and numerical linked-cluster expansion methods. The s*- (i.e., extended s-) and d-wave pairing symmetries, which are distinct in the conventional square lattice, are degenerate under the Landau gauge. We demonstrate that the dominant pairing channel at strong interactions is an unconventional ds*-wave phase consisting of alternating stripes of s*- and d-wave phases. A complementary mean-field analysis shows that while the s*- and d-wave symmetries individually have nodes in the energy spectrum, the ds* channel is fully gapped. The results represent amore » new realization of pairing in Dirac systems, connected to the problem of chiral d-wave pairing on the honeycomb lattice, which might be more readily accessed by cold-atom experiments.« less

Topological superfluids with finite-momentum pairing and Majorana fermions.

PubMed

Qu, Chunlei; Zheng, Zhen; Gong, Ming; Xu, Yong; Mao, Li; Zou, Xubo; Guo, Guangcan; Zhang, Chuanwei

2013-01-01

Majorana fermions (MFs), quantum particles that are their own antiparticles, are not only of fundamental importance in elementary particle physics and dark matter, but also building blocks for fault-tolerant quantum computation. Recently MFs have been intensively studied in solid state and cold atomic systems. These studies are generally based on superconducting pairing with zero total momentum. On the other hand, finite total momentum Cooper pairings, known as Fulde-Ferrell (FF) Larkin-Ovchinnikov (LO) states, were widely studied in many branches of physics. However, whether FF and LO superconductors can support MFs has not been explored. Here we show that MFs can exist in certain types of gapped FF states, yielding a new quantum matter: topological FF superfluids/superconductors. We demonstrate the existence of such topological FF superfluids and the associated MFs using spin-orbit-coupled degenerate Fermi gases and derive their parameter regions. The implementation of topological FF superconductors in semiconductor/superconductor heterostructures is also discussed.

Few layer epitaxial germanene: a novel two-dimensional Dirac material

NASA Astrophysics Data System (ADS)

Dávila, María Eugenia; Le Lay, Guy

2016-02-01

Monolayer germanene, a novel graphene-like germanium allotrope akin to silicene has been recently grown on metallic substrates. Lying directly on the metal surfaces the reconstructed atom-thin sheets are prone to lose the massless Dirac fermion character and unique associated physical properties of free standing germanene. Here, we show that few layer germanene, which we create by dry epitaxy on a gold template, possesses Dirac cones thanks to a reduced interaction. This finding established on synchrotron-radiation-based photoemission, scanning tunneling microscopy imaging and surface electron diffraction places few layer germanene among the rare two-dimensional Dirac materials. Since germanium is currently used in the mainstream Si-based electronics, perspectives of using germanene for scaling down beyond the 5 nm node appear very promising. Other fascinating properties seem at hand, typically the robust quantum spin Hall effect for applications in spintronics and the engineering of Floquet Majorana fermions by light for quantum computing.

Few layer epitaxial germanene: a novel two-dimensional Dirac material.

PubMed

Dávila, María Eugenia; Le Lay, Guy

2016-02-10

Monolayer germanene, a novel graphene-like germanium allotrope akin to silicene has been recently grown on metallic substrates. Lying directly on the metal surfaces the reconstructed atom-thin sheets are prone to lose the massless Dirac fermion character and unique associated physical properties of free standing germanene. Here, we show that few layer germanene, which we create by dry epitaxy on a gold template, possesses Dirac cones thanks to a reduced interaction. This finding established on synchrotron-radiation-based photoemission, scanning tunneling microscopy imaging and surface electron diffraction places few layer germanene among the rare two-dimensional Dirac materials. Since germanium is currently used in the mainstream Si-based electronics, perspectives of using germanene for scaling down beyond the 5 nm node appear very promising. Other fascinating properties seem at hand, typically the robust quantum spin Hall effect for applications in spintronics and the engineering of Floquet Majorana fermions by light for quantum computing.

Few layer epitaxial germanene: a novel two-dimensional Dirac material

PubMed Central

Dávila, María Eugenia; Le Lay, Guy

2016-01-01

Monolayer germanene, a novel graphene-like germanium allotrope akin to silicene has been recently grown on metallic substrates. Lying directly on the metal surfaces the reconstructed atom-thin sheets are prone to lose the massless Dirac fermion character and unique associated physical properties of free standing germanene. Here, we show that few layer germanene, which we create by dry epitaxy on a gold template, possesses Dirac cones thanks to a reduced interaction. This finding established on synchrotron-radiation-based photoemission, scanning tunneling microscopy imaging and surface electron diffraction places few layer germanene among the rare two-dimensional Dirac materials. Since germanium is currently used in the mainstream Si-based electronics, perspectives of using germanene for scaling down beyond the 5 nm node appear very promising. Other fascinating properties seem at hand, typically the robust quantum spin Hall effect for applications in spintronics and the engineering of Floquet Majorana fermions by light for quantum computing. PMID:26860590

Plasmonic trapping potentials for cold atoms

NASA Astrophysics Data System (ADS)

Mildner, Matthias; Horrer, Andreas; Fleischer, Monika; Zimmermann, Claus; Slama, Sebastian

2018-07-01

This paper reports on conceptual and experimental work towards the realization of plasmonic surface traps for cold atoms. The trapping mechanism is based on the combination of a repulsive and an attractive potential generated by evanescent light waves that are plasmonically enhanced. The strength of enhancement can be locally manipulated via the thickness of a metal nanolayer deposited on top of a dielectric substrate. Thus, in principle the trapping geometry can be predefined by the metal layer design. We present simulations of a plasmonic lattice potential using a gold grating with sinusoidally modulated thickness. Experimentally, a first plasmonic test structure is presented and characterized. Furthermore, the surface potential landscape is detected by reflecting ultracold atom clouds from the test structure revealing the influence of both evanescent waves. A parameter range is identified where stable traps can be expected.

Modeling the mechanical properties of DNA nanostructures.

PubMed

Arbona, Jean Michel; Aimé, Jean-Pierre; Elezgaray, Juan

2012-11-01

We discuss generalizations of a previously published coarse-grained description [Mergell et al., Phys. Rev. E 68, 021911 (2003)] of double stranded DNA (dsDNA). The model is defined at the base-pair level and includes the electrostatic repulsion between neighbor helices. We show that the model reproduces mechanical and elastic properties of several DNA nanostructures (DNA origamis). We also show that electrostatic interactions are necessary to reproduce atomic force microscopy measurements on planar DNA origamis.

Dual-species Bose-Einstein condensate of {sup 87}Rb and {sup 133}Cs

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCarron, D. J.; Cho, H. W.; Jenkin, D. L.

2011-07-15

We report the formation of a dual-species Bose-Einstein condensate of {sup 87}Rb and {sup 133}Cs in the same trapping potential. Our method exploits the efficient sympathetic cooling of {sup 133}Cs via elastic collisions with {sup 87}Rb, initially in a magnetic quadrupole trap and subsequently in a levitated optical trap. The two condensates each contain up to 2x10{sup 4} atoms and exhibit a striking phase separation, revealing the mixture to be immiscible due to strong repulsive interspecies interactions. Sacrificing all the {sup 87}Rb during the cooling, we create single-species {sup 133}Cs condensates of up to 6x10{sup 4} atoms.

Many body effects in a widely tunable Bose-Fermi mixture

NASA Astrophysics Data System (ADS)

Ahamdi, Peyman; Wu, Cheng-Hsun; Santiago, Ibon; Park, Jee Woo; Zwierlein, Martin

2011-05-01

A Bose-Einstein condensate immersed in the Fermi sea provides a rich platform for the study of many body effects such as polaron physics, boson-induced superfluidity and models of high-tc superconductivity. Few bosonic impurities in a Fermi sea form bosonic polarons, dressed quasi-particles that can condense, while few fermionic impurities in a Bose condensate might dress into heavy fermions with an immense increase of the effective mass. In an atom trap, both extremes of boson-fermion imbalance can in principle be realized in one and the same sample. Recently we have realized a Bose Einstein condensate of 41K immersed in a Fermi sea of 40K at T /TF = 0.3 and detected a wide Feshbach resonance between them. The mixture's lifetime is long enough so that bosonic polarons should form at an expected binding energy of about 0.6 TF. In this talk I will summarize our observations and the progress we have made to detect polaron physics in Bose-Fermi mixtures. This work was supported by the NSF, AFOSR-MURI, AFOSR-YIP, ARO-MURI, a grant from the Army Research Office with funding from the DARPA OLE program, the David and Lucille Packard Foundation and the Alfred P. Sloan Foundation.

Pseudopotential Method for Higher Partial Wave Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Idziaszek, Zbigniew; Centrum Fizyki Teoretycznej, Polska Akademia Nauk, 02-668 Warsaw; Calarco, Tommaso

2006-01-13

We present a zero-range pseudopotential applicable for all partial wave interactions between neutral atoms. For p and d waves, we derive effective pseudopotentials, which are useful for problems involving anisotropic external potentials. Finally, we consider two nontrivial applications of the p-wave pseudopotential: we solve analytically the problem of two interacting spin-polarized fermions confined in a harmonic trap, and we analyze the scattering of p-wave interacting particles in a quasi-two-dimensional system.

Unconventional Density Wave and Superfluidity in Cold Atom Systems

DTIC Science & Technology

2014-06-01

species can provide more phase space to renormalize minority pairing channel (i.e, q can be anywhere on that FS branch...and intra-species interactions, Ucf/Uff . . . . . . . 43 5.2 (Left) dxy order parameter for f - and c-fermions. (Right) Real- space particle density of...interlayer tunneling tz = 0.1t. Sketched real space configuration for (d) CDWp and (e) CDW± with a π- phase resonance, where the dashed red lines indicate

On the bosonic atoms

NASA Astrophysics Data System (ADS)

Amusia, M. Ya.; Chernysheva, L. V.

2018-01-01

We investigate ground state properties of atoms, in which substitute fermions - electrons by bosons, namely π --mesons. We perform some calculations in the frame of modified Hartree-Fock (HF) equation. The modification takes into account symmetry, instead of anti-symmetry of the pair identical bosons wave function. The modified HF approach thus enhances (doubles) the effect of self-action for the boson case. Therefore, we accordingly modify the HF equations by eliminating the self-action terms "by hand". The contribution of meson-meson and meson-nucleon non-Coulomb interaction is inessential at least for atoms with low and intermediate nuclear charge, which is our main subject. We found that the binding energy of pion negative ions A π - , pion atoms A π , and the number of extra bound pions ΔN π increases with the growth of nuclear charge Z. For e.g. Xe ΔN π = 4. As an example of a simple process with a pion atom, we consider photoionization that differs essentially from that for electron atoms. Namely, it is not monotonic decreasing from the threshold but has instead a prominent maximum above threshold. We study also elastic scattering of pions by pion atoms.

Acidic pH retards the fibrillization of human islet amyloid polypeptide due to electrostatic repulsion of histidines

NASA Astrophysics Data System (ADS)

Li, Yang; Xu, Weixin; Mu, Yuguang; Zhang, John Z. H.

2013-08-01

The human Islet Amyloid Polypeptide (hIAPP) is the major constituent of amyloid deposits in pancreatic islets of type-II diabetes. IAPP is secreted together with insulin from the acidic secretory granules at a low pH of approximately 5.5 to the extracellular environment at a neutral pH. The increased accumulation of extracellular hIAPP in diabetes indicates that changes in pH may promote amyloid formation. To gain insights and underlying mechanisms of the pH effect on hIAPP fibrillogenesis, all-atom molecular dynamics simulations in explicit solvent model were performed to study the structural properties of five hIAPP protofibrillar oligomers, under acidic and neutral pH, respectively. In consistent with experimental findings, simulation results show that acidic pH is not conducive to the structural stability of these oligomers. This provides a direct evidence for a recent experiment [L. Khemtemourian, E. Domenech, J. P. F. Doux, M. C. Koorengevel, and J. A. Killian, J. Am. Chem. Soc. 133, 15598 (2011)], 10.1021/ja205007j, which suggests that acidic pH inhibits the fibril formation of hIAPP. In addition, a complementary coarse-grained simulation shows the repulsive electrostatic interactions among charged His18 residues slow down the dimerization process of hIAPP by twofold. Besides, our all-atom simulations reveal acidic pH mainly affects the local structure around residue His18 by destroying the surrounding hydrogen-bonding network, due to the repulsive interactions between protonated interchain His18 residues at acidic pH. It is also disclosed that the local interactions nearby His18 operating between adjacent β-strands trigger the structural transition, which gives hints to the experimental findings that the rate of hIAPP fibril formation and the morphologies of the fibrillar structures are strongly pH-dependent.

New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

DOE PAGES

Van Vleet, Mary J.; Misquitta, Alston J.; Schmidt, J. R.

2017-12-21

Nearly all standard force fields employ the “sum-of-spheres” approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly nonspherical shapes, leading to interatomic interaction energies with strong orientation dependencies. Neglecting this “atomic-level anisotropy” can lead to significant errors in predicting interaction energies. Herein, we propose a simple, transferable, and computationally efficient model (MASTIFF) whereby atomic-level orientation dependence can be incorporated into ab initio intermolecular force fields. MASTIFF includes anisotropic exchange-repulsion, charge penetration, and dispersion effects, in conjunction with a standard treatment of anisotropic long-range (multipolar) electrostatics. To validate our approach, we benchmarkmore » MASTIFF against various sum-of-spheres models over a large library of intermolecular interactions between small organic molecules. MASTIFF achieves quantitative accuracy, with respect to both high-level electronic structure theory and experiment, thus showing promise as a basis for “next-generation” force field development.« less

Observation of anisotropic interactions between metastable atoms and target molecules by two-dimensional collisional ionization electron spectroscopy

NASA Astrophysics Data System (ADS)

Kishimoto, Naoki; Ohno, Koichi

Excited metastable atoms colliding with target molecules can sensitively probe outer properties of molecules by chemi-ionization (Penning ionization) from molecular orbitals in the outer region, since metastable atoms cannot penetrate into the repulsive interaction wall around the molecules. By means of two-dimensional measurements using kinetic energy analysis of electrons combined with a velocity-resolved metastable beam, one can obtain information on the anisotropic interaction between the colliding particles without any control of orientation or alignment of target molecules. We have developed a classical trajectory method to calculate the collision energy dependence of partial ionization cross-sections (CEDPICS) on the anisotropic interaction potential energy surface, which has enabled us to study stereodynamics between metastable atoms and target molecules as well as the spatial distribution of molecular orbitals and electron ejection functions which have a relation with entrance and exit channels of the reaction. Based on the individual CEDPICS, the electronic structure of molecules can also be elucidated.

New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Vleet, Mary J.; Misquitta, Alston J.; Schmidt, J. R.

Nearly all standard force fields employ the “sum-of-spheres” approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly nonspherical shapes, leading to interatomic interaction energies with strong orientation dependencies. Neglecting this “atomic-level anisotropy” can lead to significant errors in predicting interaction energies. Herein, we propose a simple, transferable, and computationally efficient model (MASTIFF) whereby atomic-level orientation dependence can be incorporated into ab initio intermolecular force fields. MASTIFF includes anisotropic exchange-repulsion, charge penetration, and dispersion effects, in conjunction with a standard treatment of anisotropic long-range (multipolar) electrostatics. To validate our approach, we benchmarkmore » MASTIFF against various sum-of-spheres models over a large library of intermolecular interactions between small organic molecules. MASTIFF achieves quantitative accuracy, with respect to both high-level electronic structure theory and experiment, thus showing promise as a basis for “next-generation” force field development.« less

Bound and resonance states of positronic copper atoms

NASA Astrophysics Data System (ADS)

Yamashita, Takuma; Umair, Muhammad; Kino, Yasushi

2017-10-01

We report a theoretical calculation for the bound and S-wave resonance states of the positronic copper atom (e+Cu). A positron is a positively charged particle; therefore, a positronic atom has an attractive correlation between the positron and electron. A Gaussian expansion method is adopted to directly describe this correlation as well as the strong repulsive interaction with the nucleus. The correlation between the positron and electron is much more important than that between electrons in an analogous system of Cu-, although the formation of a positronium (Ps) in e+Cu is not expressed in the ground state structure explicitly. Resonance states are calculated with a complex scaling method and identified above the first excited state of the copper atom. Resonance states below Ps (n = 2) + Cu+ classified to a dipole series show agreement with a simple analytical law. Comparison of the resonance energies and widths of e+Cu with those of e+K, of which the potential energy of the host atom resembles that of e+Cu, reveals that the positions of the resonance for the e+Cu dipole series deviate equally from those of e+K.

Spatial Extent of Charge Repulsion Regulates Assembly Pathways for Lysozyme Amyloid Fibrils

PubMed Central

Hill, Shannon E.; Miti, Tatiana; Richmond, Tyson; Muschol, Martin

2011-01-01

Formation of large protein fibrils with a characteristic cross β-sheet architecture is the key indicator for a wide variety of systemic and neurodegenerative amyloid diseases. Recent experiments have strongly implicated oligomeric intermediates, transiently formed during fibril assembly, as critical contributors to cellular toxicity in amyloid diseases. At the same time, amyloid fibril assembly can proceed along different assembly pathways that might or might not involve such oligomeric intermediates. Elucidating the mechanisms that determine whether fibril formation proceeds along non-oligomeric or oligomeric pathways, therefore, is important not just for understanding amyloid fibril assembly at the molecular level but also for developing new targets for intervening with fibril formation. We have investigated fibril formation by hen egg white lysozyme, an enzyme for which human variants underlie non-neuropathic amyloidosis. Using a combination of static and dynamic light scattering, atomic force microscopy and circular dichroism, we find that amyloidogenic lysozyme monomers switch between three different assembly pathways: from monomeric to oligomeric fibril assembly and, eventually, disordered precipitation as the ionic strength of the solution increases. Fibril assembly only occurred under conditions of net repulsion among the amyloidogenic monomers while net attraction caused precipitation. The transition from monomeric to oligomeric fibril assembly, in turn, occurred as salt-mediated charge screening reduced repulsion among individual charged residues on the same monomer. We suggest a model of amyloid fibril formation in which repulsive charge interactions are a prerequisite for ordered fibril assembly. Furthermore, the spatial extent of non-specific charge screening selects between monomeric and oligomeric assembly pathways by affecting which subset of denatured states can form suitable intermolecular bonds and by altering the energetic and entropic requirements for the initial intermediates emerging along the monomeric vs. oligomeric assembly path. PMID:21483680

Tip induced mechanical deformation of epitaxial graphene grown on reconstructed 6H-SiC(0001) surface during scanning tunneling and atomic force microscopy studies.

PubMed

Meza, José Antonio Morán; Lubin, Christophe; Thoyer, François; Cousty, Jacques

2015-01-26

The structural and mechanical properties of an epitaxial graphene (EG) monolayer thermally grown on top of a 6H-SiC(0001) surface were studied by combined dynamic scanning tunneling microscopy (STM) and frequency modulation atomic force microscopy (FM-AFM). Experimental STM, dynamic STM and AFM images of EG on 6H-SiC(0001) show a lattice with a 1.9 nm period corresponding to the (6 × 6) quasi-cell of the SiC surface. The corrugation amplitude of this (6 × 6) quasi-cell, measured from AFM topographies, increases with the setpoint value of the frequency shift Δf (15-20 Hz, repulsive interaction). Excitation variations map obtained simultaneously with the AFM topography shows that larger dissipation values are measured in between the topographical bumps of the (6 × 6) quasi-cell. These results demonstrate that the AFM tip deforms the graphene monolayer. During recording in dynamic STM mode, a frequency shift (Δf) map is obtained in which Δf values range from 41 to 47 Hz (repulsive interaction). As a result, we deduced that the STM tip, also, provokes local mechanical distortions of the graphene monolayer. The origin of these tip-induced distortions is discussed in terms of electronic and mechanical properties of EG on 6H-SiC(0001).

Ultracold atoms in an optical lattice one millimeter from air

NASA Astrophysics Data System (ADS)

Jervis, Dylan; Edge, Graham; Trotzky, Stefan; McKay, David; Thywissen, Joseph

2013-05-01

Over the past decade, ultracold atoms in optical lattices have shown to be versatile systems able to realize canonical Hamiltonians of condensed matter. High-resolution in-situ imaging of ultracold clouds has furthermore enabled thermometry, equation of state measurements, direct measurement of fluctuations, and unprecedented control. We report on microscopy of ultracold bosons and fermions in a novel configuration where the atoms are harmonically trapped 800 microns away from a 200 micron-thick vacuum window. This window also serves as a retro-reflecting mirror for an optical lattice, into which the atoms can be loaded. Two additional transverse standing waves complete the three-dimensional lattice setup. In free space, we have shown that laser cooling with 405 nm light, on the open 4S1/2-5P3/2 transition, allows for temperatures below the Doppler temperature of the 4S1/2-4P3/2 cycling transition at 767 nm. Microscopy with 405 nm light furthermore reduces the diffraction limit of in-situ imaging.

Quantum simulation of the Hubbard model with dopant atoms in silicon

PubMed Central

Salfi, J.; Mol, J. A.; Rahman, R.; Klimeck, G.; Simmons, M. Y.; Hollenberg, L. C. L.; Rogge, S.

2016-01-01

In quantum simulation, many-body phenomena are probed in controllable quantum systems. Recently, simulation of Bose–Hubbard Hamiltonians using cold atoms revealed previously hidden local correlations. However, fermionic many-body Hubbard phenomena such as unconventional superconductivity and spin liquids are more difficult to simulate using cold atoms. To date the required single-site measurements and cooling remain problematic, while only ensemble measurements have been achieved. Here we simulate a two-site Hubbard Hamiltonian at low effective temperatures with single-site resolution using subsurface dopants in silicon. We measure quasi-particle tunnelling maps of spin-resolved states with atomic resolution, finding interference processes from which the entanglement entropy and Hubbard interactions are quantified. Entanglement, determined by spin and orbital degrees of freedom, increases with increasing valence bond length. We find separation-tunable Hubbard interaction strengths that are suitable for simulating strongly correlated phenomena in larger arrays of dopants, establishing dopants as a platform for quantum simulation of the Hubbard model. PMID:27094205

Effective Hubbard model for Helium atoms adsorbed on a graphite

NASA Astrophysics Data System (ADS)

Motoyama, Yuichi; Masaki-Kato, Akiko; Kawashima, Naoki

Helium atoms adsorbed on a graphite is a two-dimensional strongly correlated quantum system and it has been an attractive subject of research for a long time. A helium atom feels Lennard-Jones like potential (Aziz potential) from another one and corrugated potential from the graphite. Therefore, this system may be described by a hardcore Bose Hubbard model with the nearest neighbor repulsion on the triangular lattice, which is the dual lattice of the honeycomb lattice formed by carbons. A Hubbard model is easier to simulate than the original problem in continuous space, but we need to know the model parameters of the effective model, hopping constant t and interaction V. In this presentation, we will present an estimation of the model parameters from ab initio quantum Monte Carlo calculation in continuous space in addition to results of quantum Monte Carlo simulation for an obtained discrete model.

Hydrogen bond asymmetric local potentials in compressed ice.

PubMed

Huang, Yongli; Ma, Zengsheng; Zhang, Xi; Zhou, Guanghui; Zhou, Yichun; Sun, Chang Q

2013-10-31

A combination of the Lagrangian mechanics of oscillators vibration, molecular dynamics decomposition of volume evolution, and Raman spectroscopy of phonon relaxation has enabled us to resolve the asymmetric, local, and short-range potentials pertaining to the hydrogen bond (O:H-O) in compressed ice. Results show that both oxygen atoms in the O:H-O bond shift initially outwardly with respect to the coordination origin (H), lengthening the O-O distance by 0.0136 nm from 0.2597 to 0.2733 nm by Coulomb repulsion between electron pairs on adjacent oxygen atoms. Both oxygen atoms then move toward right along the O:H-O bond by different amounts upon being compressed, approaching identical length of 0.11 nm. The van der Waals potential VL(r) for the O:H noncovalent bond reaches a valley at -0.25 eV, and the lowest exchange VH(r) for the H-O polar-covalent bond is valued at -3.97 eV.

Shannon entropies and Fisher information of K-shell electrons of neutral atoms

NASA Astrophysics Data System (ADS)

Sekh, Golam Ali; Saha, Aparna; Talukdar, Benoy

2018-02-01

We represent the two K-shell electrons of neutral atoms by Hylleraas-type wave function which fulfils the exact behavior at the electron-electron and electron-nucleus coalescence points and, derive a simple method to construct expressions for single-particle position- and momentum-space charge densities, ρ (r) and γ (p) respectively. We make use of the results for ρ (r) and γ (p) to critically examine the effect of correlation on bare (uncorrelated) values of Shannon information entropies (S) and of Fisher information (F) for the K-shell electrons of atoms from helium to neon. Due to inter-electronic repulsion the values of the uncorrelated Shannon position-space entropies are augmented while those of the momentum-space entropies are reduced. The corresponding Fisher information are found to exhibit opposite behavior in respect of this. Attempts are made to provide some plausible explanation for the observed response of S and F to electronic correlation.

Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cioslowski, Jerzy, E-mail: jerzy@wmf.univ.szczecin.pl; Piris, Mario; Matito, Eduard

2015-12-07

A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a stringent validation tool for 1-matrix functionals. The robustness of this tool is clearly demonstrated in a survey of 14 known functionals, which reveals their substandard performance within different electron correlation regimes. Unlike spot-testing that employs dissociation curves of diatomic molecules or more extensive benchmarking against experimental atomization energies of molecules comprising some standard set, the present approach not only uncovers the flaws and patent failures of the functionals but, even moremore » importantly, also allows for pinpointing their root causes. Since the approximate values of U are computed at exact 1-densities, the testing requires minimal programming and thus is particularly suitable for rapid screening of new functionals.« less

A Positive Cosmological Constant as Centrifugal Force in an Expanding Kantian Model of the Universe

NASA Astrophysics Data System (ADS)

Sternglass, E. J.

1998-05-01

Recent redshift measurements of distant Type Ia supernovae appear to indicate that cosmic expansion has speeded up since these distant stars exploded, rather than slowing down under the action of gravity. These results suggest the existence of a repulsive force as originally assumed by Einstein through the introduction of the lambda constant. Such a repulsive force arises naturally as centrifugal force in the evolution of a hierarchically organized cosmological model involving a series of rotating structures of increasing size as originally suggested by Kant in the 18th century when combined with the idea of Lemaitre, according to which the universe and the observed systems arose in the course of repeated divisions by two of a primeval atom. As described in the AIP Conference Proceedings 254,105 (1992), if this atom is assumed to be a highly relativistic form of positronium or "quarkonium" at the Planck density one avoids an initial singularity and requires no other particles. The division process takes place in 27 stages of 10 divisions each beginning with a lower mass excited state of the original Lemaitre atom that forms a central cluster in which a quarter of the particles are initially retained. One then arrives at a model in which all structures are laid down in the form of massive "cold dark matter" during a period of exponential growth or inflation before the Big Bang, leading to an ultimately stable, closed "flat" universe of finite mass that explains the masses, sizes, rotational and expansion velocities and thus the Hubble constants of the various systems as well as the age of the universe since the Big Bang in good agreement with observations, using only e, mo, c and h.

An Effective-Hamiltonian Approach to CH5+, Using Ideas from Atomic Spectroscopy

NASA Astrophysics Data System (ADS)

Hougen, Jon T.

2016-06-01

In this talk we present the first steps in the design of an effective Hamiltonian for the vibration-rotation energy levels of CH5+. Such a Hamiltonian would allow calculation of energy level patterns anywhere along the path travelled by a hypothetical CH5+ (or CD5+) molecule as it passes through various coupling cases, and might thus provide some hints for assigning the observed high-resolution spectra. The steps discussed here, which have not yet addressed computational problems, focus on mapping the vibration-rotation problem in CH5+ onto the five-electron problem in the boron atom, using ideas and mathematical machinery from Condon and Shortley's book on atomic spectroscopy. The mapping ideas are divided into: (i) a mapping of particles, (ii) a mapping of coordinates (i.e., mathematical degrees of freedom), and (iii) a mapping of quantum mechanical interaction terms. The various coupling cases along the path correspond conceptually to: (i) the analog of a free-rotor limit, where the H atoms see the central C atom but do not see each other, (ii) the low-barrier and high-barrier tunneling regimes, and (iii) the rigid-molecule limit, where the H atoms remain locked in some fixed molecular geometry. Since the mappings considered here often involve significant changes in mathematics, a number of interesting qualitative changes occur in the basic ideas when passing from B to CH5+, particularly in discussions of: (i) antisymmetrization and symmetrization ideas, (ii) n,l,ml,ms or n,l,j,mj quantum numbers, and (iii) Russell-Saunders computations and energy level patterns. Some of the mappings from B to CH5+ to be discussed are as follows. Particles: the atomic nucleus is replaced by the C atom, the electrons are replaced by protons, and the empty space between particles is replaced by an "electron soup." Coordinates: the radial coordinates of the electrons map onto the five local C-H stretching modes, the angular coordinates of the electrons map onto three rotational degrees of freedom and seven bending vibrational degrees of freedom. The half-integral electron spins map onto half-integral proton spins or onto integral deuterium spins (for CD5+). Interactions: the Coulomb attraction between nucleus and electrons maps onto a Morse-oscillator C-H stretching potential, spin-orbit interaction maps onto proton-spin-overall-rotation interaction, and Coulomb repulsion between electrons maps onto some kind of proton repulsion that leads to the equilibrium geometry.

First Principles Study of Adsorption of Hydrogen on Typical Alloying Elements and Inclusions in Molten 2219 Al Alloy.

PubMed

Liu, Yu; Huang, Yuanchun; Xiao, Zhengbing; Jia, Guangze

2017-07-19

To better understand the effect of the components of molten 2219 Al alloy on the hydrogen content dissolved in it, the H adsorption on various positions of alloying element clusters of Cu, Mn and Al, as well as the inclusion of Al₂O₃, MgO and Al₄C₃, were investigated by means of first principles calculation, and the thermodynamic stability of H adsorbed on each possible site was also studied on the basis of formation energy. Results show that the interaction between Al, MgO, Al₄C₃ and H atoms is mainly repulsive and energetically unfavorable; a favorable interaction between Cu, Mn, Al₂O₃ and H atoms was determined, with H being more likely to be adsorbed on the top of the third atomic layer of Cu(111), the second atomic layer of Mn(111), and the O atom in the third atomic layer of Al₂O₃, compared with other sites. It was found that alloying elements Cu and Mn and including Al₂O₃ may increase the hydrogen adsorption in the molten 2219 Al alloy with Al₂O₃ being the most sensitive component in this regard.

Spontaneous magnetization and anomalous Hall effect in an emergent Dice lattice

PubMed Central

Dutta, Omjyoti; Przysiężna, Anna; Zakrzewski, Jakub

2015-01-01

Ultracold atoms in optical lattices serve as a tool to model different physical phenomena appearing originally in condensed matter. To study magnetic phenomena one needs to engineer synthetic fields as atoms are neutral. Appropriately shaped optical potentials force atoms to mimic charged particles moving in a given field. We present the realization of artificial gauge fields for the observation of anomalous Hall effect. Two species of attractively interacting ultracold fermions are considered to be trapped in a shaken two dimensional triangular lattice. A combination of interaction induced tunneling and shaking can result in an emergent Dice lattice. In such a lattice the staggered synthetic magnetic flux appears and it can be controlled with external parameters. The obtained synthetic fields are non-Abelian. Depending on the tuning of the staggered flux we can obtain either anomalous Hall effect or its quantized version. Our results are reminiscent of Anomalous Hall conductivity in spin-orbit coupled ferromagnets. PMID:26057635

Assessment of the overlap metric in the context of RI-MP2 and atomic batched tensor decomposed MP2

NASA Astrophysics Data System (ADS)

Schmitz, Gunnar; Christiansen, Ove

2018-06-01

The resolution-of-the-identity approximation (RI) is a standard tool to accelerate the evaluation of two electron repulsion integrals. However introducing further approximations on top of for example RI-MP2, makes it important to check again the made choices. Usually the so called Coulomb metric is used. An alternative is the less accurate overlap metric, which has the benefit of a faster decay with distance. We encountered both choices in our atomic batched tensor decomposed MP2 (AB-MP2) and went with the Coulomb metric for the safe choice. In this work we re-investigate the choice of Coulomb and overlap metric for RI-MP2 and AB-MP2.

Indium nanowires at the silicon surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kozhukhov, A. S., E-mail: antonkozhukhov@yandex.ru; Sheglov, D. V.; Latyshev, A. V.

2016-07-15

Conductive indium nanowires up to 50 nm in width and up to 10 μm in length are fabricated on the surface of silicon by local resputtering from the probe of an atomic-force microscope. The transfer of indium from the probe of the atomic-force microscope onto the silicon surface is initiated by applying a potential between the probe and the surface as they approach each other to spacings, at which the mutual repulsive force is ~10{sup –7} N. The conductivity of the nanowires ranges from 7 × 10{sup –3} to 4 × 10{sup –2} Ω cm, which is several orders ofmore » magnitude lower than that in the case of the alternative technique of heat transfer.« less

Cascaded two-photon nonlinearity in a one-dimensional waveguide with multiple two-level emitters

PubMed Central

Roy, Dibyendu

2013-01-01

We propose and theoretically investigate a model to realize cascaded optical nonlinearity with few atoms and photons in one-dimension (1D). The optical nonlinearity in our system is mediated by resonant interactions of photons with two-level emitters, such as atoms or quantum dots in a 1D photonic waveguide. Multi-photon transmission in the waveguide is nonreciprocal when the emitters have different transition energies. Our theory provides a clear physical understanding of the origin of nonreciprocity in the presence of cascaded nonlinearity. We show how various two-photon nonlinear effects including spatial attraction and repulsion between photons, background fluorescence can be tuned by changing the number of emitters and the coupling between emitters (controlled by the separation). PMID:23948782

Quantum liquid droplets in a mixture of Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Cabrera, C. R.; Tanzi, L.; Sanz, J.; Naylor, B.; Thomas, P.; Cheiney, P.; Tarruell, L.

2018-01-01

Quantum droplets are small clusters of atoms self-bound by the balance of attractive and repulsive forces. Here, we report on the observation of droplets solely stabilized by contact interactions in a mixture of two Bose-Einstein condensates. We demonstrate that they are several orders of magnitude more dilute than liquid helium by directly measuring their size and density via in situ imaging. We show that the droplets are stablized against collapse by quantum fluctuations and that they require a minimum atom number to be stable. Below that number, quantum pressure drives a liquid-to-gas transition that we map out as a function of interaction strength. These ultradilute isotropic liquids remain weakly interacting and constitute an ideal platform to benchmark quantum many-body theories.

Forces of interactions between bare and polymer-coated iron and silica: effect of pH, ionic strength, and humic acids.

PubMed

Pensini, Erica; Sleep, Brent E; Yip, Christopher M; O'Carroll, Denis

2012-12-18

The interactions between a silica substrate and iron particles were investigated using atomic force microscopy-based force spectroscopy (AFM). The micrometer- and nanosized iron particles employed were either bare or coated with carboxymethyl cellulose (CMC), a polymer utilized to stabilize iron particle suspensions. The effect of water chemistry on the forces of interaction was probed by varying ionic strength (with 100 mM NaCl and 100 mM CaCl₂) or pH (4, 5.5, and 8) or by introducing 10 mg/L of humic acids (HA). When particles were uncoated, the forces upon approach between silica and iron were attractive at pH 4 and 5.5 and in 100 mM CaCl₂ at pH 8, but they were negligible in 100 mM NaCl buffered to pH 8 and repulsive in water buffered to pH 8 and in HA solutions. HA produced electrosteric repulsion between iron particles and silica, likely due to its sorption to iron particles. HA sorption to silica was excluded on the basis of experiments conducted with a quartz-crystal microbalance with dissipation monitoring. Repulsion with CMC-coated iron was attributed to electrosteric forces, which were damped at high ionic strength. An extended DLVO model and a modified version of Ohshima's theory were successfully utilized to model AFM data.

Van-der-Waals interaction of atoms in dipolar Rydberg states

NASA Astrophysics Data System (ADS)

Kamenski, Aleksandr A.; Mokhnenko, Sergey N.; Ovsiannikov, Vitaly D.

2018-02-01

An asymptotic expression for the van-der-Waals constant C 6( n) ≈ -0.03 n 12 K p ( x) is derived for the long-range interaction between two highly excited hydrogen atoms A and B in their extreme Stark states of equal principal quantum numbers n A = n B = n ≫ 1 and parabolic quantum numbers n 1(2) = n - 1, n 2(1) = m = 0 in the case of collinear orientation of the Stark-state dipolar electric moments and the interatomic axis. The cubic polynomial K 3( x) in powers of reciprocal values of the principal quantum number x = 1/ n and quadratic polynomial K 2( y) in powers of reciprocal values of the principal quantum number squared y = 1/ n 2 were determined on the basis of the standard curve fitting polynomial procedure from the calculated data for C 6( n). The transformation of attractive van-der-Waals force ( C 6 > 0) for low-energy states n < 23 into repulsive force ( C 6 < 0) for all higher-energy states of n ≥ 23, is observed from the results of numerical calculations based on the second-order perturbation theory for the operator of the long-range interaction between neutral atoms. This transformation is taken into account in the asymptotic formulas (in both cases of p = 2, 3) by polynomials K p tending to unity at n → ∞ ( K p (0) = 1). The transformation from low- n attractive van-der-Waals force into high- n repulsive force demonstrates the gradual increase of the negative contribution to C 6( n) from the lower-energy two-atomic states, of the A(B)-atom principal quantum numbers n'A(B) = n-Δ n (where Δ n = 1, 2, … is significantly smaller than n for the terms providing major contribution to the second-order series), which together with the states of n″B(A) = n+Δ n make the joint contribution proportional to n 12. So, the hydrogen-like manifold structure of the energy spectrum is responsible for the transformation of the power-11 asymptotic dependence C 6( n) ∝ n 11of the low-angular-momenta Rydberg states in many-electron atoms into the power-12 dependence C 6( n) ∝ n 12 for the dipolar states of the Rydberg manifold.

Shear thinning in non-Brownian suspensions.

PubMed

Chatté, Guillaume; Comtet, Jean; Niguès, Antoine; Bocquet, Lydéric; Siria, Alessandro; Ducouret, Guylaine; Lequeux, François; Lenoir, Nicolas; Ovarlez, Guillaume; Colin, Annie

2018-02-14

We study the flow of suspensions of non-Brownian particles dispersed into a Newtonian solvent. Combining capillary rheometry and conventional rheometry, we evidence a succession of two shear thinning regimes separated by a shear thickening one. Through X-ray radiography measurements, we show that during each of those regimes, the flow remains homogeneous and does not involve particle migration. Using a quartz-tuning fork based atomic force microscope, we measure the repulsive force profile and the microscopic friction coefficient μ between two particles immersed into the solvent, as a function of normal load. Coupling measurements from those three techniques, we propose that (1) the first shear-thinning regime at low shear rates occurs for a lubricated rheology and can be interpreted as a decrease of the effective volume fraction under increasing particle pressures, due to short-ranged repulsive forces and (2) the second shear thinning regime after the shear-thickening transition occurs for a frictional rheology and can be interpreted as stemming from a decrease of the microscopic friction coefficient at large normal load.

Chemistry of the calcite/water interface: Influence of sulfate ions and consequences in terms of cohesion forces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pourchet, Sylvie, E-mail: sylvie.pourchet@u-bourgogne.fr; Pochard, Isabelle; Brunel, Fabrice

2013-10-15

Calcite suspensions are used to mimic the behavior of more complex cementitious systems. Therefore the characterization of calcite–water interface in strong alkaline conditions, through ionic adsorption, electrokinetic measurements, static rheology and atomic force microscopy is a prerequisite. Calcium, a potential determining ion for calcite, adsorbs specifically onto the weakly positively charged calcite surface in water. This leads to an increase of the repulsive electric double layer force and thus weakens the particle cohesion. Sulfate adsorption, made at constant calcium concentration and ionic strength, significantly increases the attractive interactions between the calcite particles despite its very low adsorption. This is attributedmore » to a lowering of the electrostatic repulsion in connection with the evolution of the zeta potential. The linear relationship found between the yield stress and ζ{sup 2} proves that the classical DLVO theory applies for these systems, contrary to what was previously observed with C–S–H particles under the same conditions.« less

Interactions of molecules and the properties of crystals

NASA Astrophysics Data System (ADS)

McConnell, Thomas Daniel Leigh

In this thesis the basic theory of the lattice dynamics of molecular crystals is considered, with particular reference to the specific case of linear molecules. The objective is to carry out a critical investigation of a number of empirical potentials as models for real systems. Suitable coordinates are introduced, in particular vibrational coordinates which are used to describe the translational and rotational modes of the free molecule. The Taylor expansion of the intermolecular potential is introduced and its terms considered, in particular the (first-order) equilibrium conditions for such a system and the (second-order) lattice vibrations. The elastic properties are also considered, in particular with reference to the specific case of rhombohedral crystals. The compressibility and a number of conditions for elastic stability are introduced. The total intermolecular interaction potential is divided into three components using perturbation methods, the electrostatic energy, the repulsion energy and the dispersion energy. A number of models are introduced for these various components. The induction energy is neglected. The electrostatic interaction is represented by atomic multipole and molecular multipole models. The repulsion and dispersion energies are modelled together in a central interaction potential, either the Lennard-Jones atom-atom potential or the anisotropic Berne-Pechukas molecule-molecule potential. In each case, the Taylor expansion coefficients, used to calculate the various molecular properties, are determined. An algorithm is described which provides a relatively simple method for calculating cartesian tensors, which are found in the Taylor expansion coefficients of the multipolar potentials. This proves to be particularly useful from a computational viewpoint, both in terms of programming and calculating efficiency. The model system carbonyl sulphide is introduced and its lattice properties are described. Suitable parameters for potentials used to model the system are discussed and the simplifications to the Taylor expansion coefficients due to crystal symmetry are detailed. Four potential parameters are chosen to be fitted to four lattice properties, representing zero, first and second order Taylor expansion coefficients. The supplementary tests of a given fitted potential are detailed. A number of forms for the electrostatic interaction of carbonyl sulphide are considered, each combined with a standard atom-atom potential. The success of the molecular octupole model is considered and the inability of more complex electrostatic potentials to improve on this simple model is noted. The anisotropic Berne-Pechukas potential, which provides an increased estimate of the compressibility is considered as being an improvement on the various atom-atom potentials. The effect of varying the exponents in the atom-atom (or molecule-molecule) potential, representing a systematic variation of the repulsion and dispersion energy models, is examined and a potential which is able to reproduce all of the given lattice properties for carbonyl sulphide is obtained. The molecular crystal of cyanogen iodide is investigated. Superficially it is similar to the crystal of carbonyl sulphide and the potentials used with success for the latter are applied to cyanogen iodide to determine whether they are equally as effective models for this molecule. These potentials are found to be far less successful, in all cases yielding a number of unrealistic results. Reasons for the failure of the model are considered, in particular the 3 differences between the electrostatic properties of the two molecules are discussed. It is concluded that some of the simplifications which proved satisfactory for carbonyl sulphide are invalid for simple extension to the case of cyanogen iodide. A first estimate of the differences in the electrostatic properties is attempted, calculating the induction energies of the two molecules. The assumption that the induction energy may be neglected is justified for the case of carbonyl sulphide but found to be far less satisfactory for cyanogen iodide. Finally details of ab initio calculations are outlined. The amount of experimental data available for the electrostatic properties of the two molecules under consideration is relatively small and the experimental data which is available is supplemented by values obtained from these calculations.

I.C.E.: a transportable atomic inertial sensor for test in microgravity

NASA Astrophysics Data System (ADS)

Nyman, R. A.; Varoquaux, G.; Clement, J.-F.; Bouyer, P.; Santarelli, G.; Pereira Dos Santos, F.; Clairon, A.; Landragin, A.; Chambon, D.; Lienhart, F.; Boussen, S.; Bresson, A.

2017-11-01

We present our the construction of an atom interferometer for inertial sensing in microgravity, as part of the I.C.E. (Interferometrie Coherente pour l'Espace) collaboration. On-board laser systems have been developed based on fibre-optic components, which are insensitive to mechanical vibrations and acoustic noise, have sub-MHz linewidth, and remain frequency stabilised for weeks at a time. A compact, transportable vacuum system has been built, and used for laser cooling and magneto-optical trapping. We will use a mixture of quantum degenerate gases, bosonic 87Rb and fermionic 40K, in order to find the optimal conditions for precision and sensitivity of inertial measurements. Microgravity will be realised in parabolic flights lasting up to 20s in an Airbus.

Massive Dirac fermions in a ferromagnetic kagome metal

NASA Astrophysics Data System (ADS)

Ye, Linda; Kang, Mingu; Liu, Junwei; von Cube, Felix; Wicker, Christina R.; Suzuki, Takehito; Jozwiak, Chris; Bostwick, Aaron; Rotenberg, Eli; Bell, David C.; Fu, Liang; Comin, Riccardo; Checkelsky, Joseph G.

2018-03-01

The kagome lattice is a two-dimensional network of corner-sharing triangles that is known to host exotic quantum magnetic states. Theoretical work has predicted that kagome lattices may also host Dirac electronic states that could lead to topological and Chern insulating phases, but these states have so far not been detected in experiments. Here we study the d-electron kagome metal Fe3Sn2, which is designed to support bulk massive Dirac fermions in the presence of ferromagnetic order. We observe a temperature-independent intrinsic anomalous Hall conductivity that persists above room temperature, which is suggestive of prominent Berry curvature from the time-reversal-symmetry-breaking electronic bands of the kagome plane. Using angle-resolved photoemission spectroscopy, we observe a pair of quasi-two-dimensional Dirac cones near the Fermi level with a mass gap of 30 millielectronvolts, which correspond to massive Dirac fermions that generate Berry-curvature-induced Hall conductivity. We show that this behaviour is a consequence of the underlying symmetry properties of the bilayer kagome lattice in the ferromagnetic state and the atomic spin–orbit coupling. This work provides evidence for a ferromagnetic kagome metal and an example of emergent topological electronic properties in a correlated electron system. Our results provide insight into the recent discoveries of exotic electronic behaviour in kagome-lattice antiferromagnets and may enable lattice-model realizations of fractional topological quantum states.

The resonant state at filling factor ν = 1/2 in chiral fermionic ladders

NASA Astrophysics Data System (ADS)

Haller, Andreas; Rizzi, Matteo; Burrello, Michele

2018-05-01

Helical liquids have been experimentally realized in both nanowires and ultracold atomic chains as the result of strong spin–orbit interactions. In both cases the inner degrees of freedom can be considered as an additional space dimension, providing an interpretation of these systems as chiral synthetic ladders, with artificial magnetic fluxes determined by the spin–orbit terms. In this work, we characterize the helical state which appears at filling ν = 1/2: this state is generated by a gap arising in the spin sector of the corresponding Luttinger liquid and it can be interpreted as the one-dimensional (1D) limit of a fractional quantum Hall state of bosonic pairs of fermions. We study its main features, focusing on entanglement properties and correlation functions. The techniques developed here provide a key example for the study of similar quasi-1D systems beyond the semiclassical approximation commonly adopted in the description of the Laughlin-like states.

Statistical mechanics and thermodynamic limit of self-gravitating fermions in D dimensions.

PubMed

Chavanis, Pierre-Henri

2004-06-01

We discuss the statistical mechanics of a system of self-gravitating fermions in a space of dimension D. We plot the caloric curves of the self-gravitating Fermi gas giving the temperature as a function of energy and investigate the nature of phase transitions as a function of the dimension of space. We consider stable states (global entropy maxima) as well as metastable states (local entropy maxima). We show that for D> or =4, there exists a critical temperature (for sufficiently large systems) and a critical energy below which the system cannot be found in statistical equilibrium. Therefore, for D> or =4, quantum mechanics cannot stabilize matter against gravitational collapse. This is similar to a result found by Ehrenfest (1917) at the atomic level for Coulomb forces. This makes the dimension D=3 of our Universe very particular with possible implications regarding the anthropic principle. Our study joins a long tradition of scientific and philosophical papers that examined how the dimension of space affects the laws of physics.

Observation of topological states in an optical Raman lattice with ultracold fermions

NASA Astrophysics Data System (ADS)

Song, Bo; He, Chengdong; Zhang, Long; Poon, Ting Fung Jeffrey; Hajiyev, Elnur; Ren, Zejian; Seo, Bojeong; Zhang, Shanchao; Liu, Xiong-Jun; Jo, Gyu-Boong

2017-04-01

The spin-orbit coupling with cold atoms, especially in optical lattices, provides a versatile platform to investigate the intriguing topological matters. In this talk, we will present the realization of one-dimensional spin-dependent lattice dressed by the periodic Raman field. Ultracold 173Yb fermions loaded into an optical Raman lattice reveal non-trivial spin textures due to the band topology, by which we measured topological invariants and determined a topological phase transition. In addition, we explored the non-equilibrium quench dynamics between the topological and the trivial states by suddenly changing the band topology of the optical Raman lattice. The optical Raman lattice demonstrated here opens a new avenue to study the spin-orbit coupling physics and furthermore to realize novel quantum matters such as symmetry-protected topological states. Funded by Croucher Foundation and Research Grants Council (RGC) of Hong Kong (Project ECS26300014, GRF16300215, GRF16311516, and Croucher Innovation Grants); MOST (Grant No. 2016YFA0301604) and NSFC (No. 11574008).

Semi-stochastic full configuration interaction quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Holmes, Adam; Petruzielo, Frank; Khadilkar, Mihir; Changlani, Hitesh; Nightingale, M. P.; Umrigar, C. J.

2012-02-01

In the recently proposed full configuration interaction quantum Monte Carlo (FCIQMC) [1,2], the ground state is projected out stochastically, using a population of walkers each of which represents a basis state in the Hilbert space spanned by Slater determinants. The infamous fermion sign problem manifests itself in the fact that walkers of either sign can be spawned on a given determinant. We propose an improvement on this method in the form of a hybrid stochastic/deterministic technique, which we expect will improve the efficiency of the algorithm by ameliorating the sign problem. We test the method on atoms and molecules, e.g., carbon, carbon dimer, N2 molecule, and stretched N2. [4pt] [1] Fermion Monte Carlo without fixed nodes: a Game of Life, death and annihilation in Slater Determinant space. George Booth, Alex Thom, Ali Alavi. J Chem Phys 131, 050106, (2009).[0pt] [2] Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo. Deidre Cleland, George Booth, and Ali Alavi. J Chem Phys 132, 041103 (2010).

Ultracold Fermions in the P-Orbital Band of an Optical Lattice

DTIC Science & Technology

2015-07-27

introduces (1) a new degree of freedom due to orbital degeneracy and (2) a tunneling anisotropy which depends on the orientation of the orbital wavefunction...demonstrated this new technique with a diode -pumped solid-state laser operating at 1342 nm that could be frequency doubled to provide 671 nm light for laser...Figure 3: Self-injection locked, diode -pumped solid-state laser for laser cooling of Li atoms. The solid-state Nd:YVO4 laser at the top consists of a

Model studies of hydrogen atom addition and abstraction processes involving ortho-, meta-, and para-benzynes.

PubMed

Clark, A E; Davidson, E R

2001-10-31

H-atom addition and abstraction processes involving ortho-, meta-, and para-benzyne have been investigated by multiconfigurational self-consistent field methods. The H(A) + H(B)...H(C) reaction (where r(BC) is adjusted to mimic the appropriate singlet-triplet energy gap) is shown to effectively model H-atom addition to benzyne. The doublet multiconfiguration wave functions are shown to mix the "singlet" and "triplet" valence bond structures of H(B)...H(C) along the reaction coordinate; however, the extent of mixing is dependent on the singlet-triplet energy gap (DeltaE(ST)) of the H(B)...H(C) diradical. Early in the reaction, the ground-state wave function is essentially the "singlet" VB function, yet it gains significant "triplet" VB character along the reaction coordinate that allows H(A)-H(B) bond formation. Conversely, the wave function of the first excited state is predominantly the "triplet" VB configuration early in the reaction coordinate, but gains "singlet" VB character when the H-atom is close to a radical center. As a result, the potential energy surface (PES) for H-atom addition to triplet H(B)...H(C) diradical is repulsive! The H3 model predicts, in agreement with the actual calculations on benzyne, that the singlet diradical electrons are not coupled strongly enough to give rise to an activation barrier associated with C-H bond formation. Moreover, this model predicts that the PES for H-atom addition to triplet benzyne will be characterized by a repulsive curve early in the reaction coordinate, followed by a potential avoided crossing with the (pi)1(sigma*)1 state of the phenyl radical. In contrast to H-atom addition, large activation barriers characterize the abstraction process in both the singlet ground state and first triplet state. In the ground state, this barrier results from the weakly avoided crossing of the dominant VB configurations in the ground-state singlet (S0) and first excited singlet (S1) because of the large energy gap between S0 and S1 early in the reaction coordinate. Because the S1 state is best described as the combination of the triplet X-H bond and the triplet H(B)...H(C) spin couplings, the activation barrier along the S0 abstraction PES will have much less dependence on the DeltaE(ST) of H(B)...H(C) than previously speculated. For similar reasons, the T1 potential surface is quite comparable to the S0 PES.

Bipolarons in one-dimensional extended Peierls-Hubbard models

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

2017-04-01

We study two particles in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer-Heeger (SSH) model. In the case of hard-core bare particles, we show that exchange of phonons generates effective nearest-neighbor repulsion between particles and also gives rise to interactions that move the pair as a whole. The two-polaron phase diagram exhibits two sharp transitions, leading to light dimers at strong coupling and the flattening of the dimer dispersion at some critical values of the parameters. This dimer (quasi)self-trapping occurs at coupling strengths where single polarons are mobile. On the other hand, in the case of soft-core particles/ spinfull fermions, we show that phonon-mediated interactions are attractive and result in strongly bound and mobile bipolarons in a wide region of parameter space. This illustrates that, depending on the strength of the phonon-mediated interactions and statistics of bare particles, the coupling to phonons may completely suppress or strongly enhance quantum transport of correlated particles. This work was supported by NSERC of Canada and the Stewart Blusson Quantum Matter Institute.

Efficient numerical technique for calculating the properties of interacting dimers in the Peierls-Hubbard model

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

2017-04-01

We develop a method to compute the Green's function for two particles in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer-Heeger (SSH) model. The method is based on a variational approximation to the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy and is shown to agree with exact digaonalization calculations. We show that the properties of bipolarons arising in such models is qualitatively different from those of the well-studied Holstein bipolarons. In particular, we show that depending on the particle statistics, strongly bound bipolarons may or may not form. In the case of hard-core bosons, we demonstrate novel effects for dimers such as sharp transitions and self-trapping. In the case of soft-core particles/ spinfull fermions, we show that the mediated interactions lead to overscreeing of the bare Hubbard U repulsion resulting in the formation of strongly bound bipolarons. This work was supported by NSERC of Canada and the Stewart Blusson Quantum Matter Institute.

Interplay between superconductivity and magnetism in iron-based superconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chubukov, Andrey V

2015-06-10

This proposal is for theoretical work on strongly correlated electron systems, which are at the center of experimental and theoretical activities in condensed-matter physics. The interest to this field is driven fascinating variety of observed effects, universality of underlying theoretical ideas, and practical applications. I propose to do research on Iron-based superconductors (FeSCs), which currently attract high attention in the physics community. My goal is to understand superconductivity and magnetism in these materials at various dopings, the interplay between the two, and the physics in the phase in which magnetism and superconductivity co-exist. A related goal is to understand themore » origin of the observed pseudogap-like behavior in the normal state. My research explores the idea that superconductivity is of electronic origin and is caused by the exchange of spin-fluctuations, enhanced due to close proximity to antiferromagnetism. The multi-orbital/multi-band nature of FeSCs opens routes for qualitatively new superconducting states, particularly the ones which break time-reversal symmetry. By all accounts, the coupling in pnictdes is below the threshold for Mott physics and I intend to analyze these systems within the itinerant approach. My plan is to do research in two stages. I first plan to address several problems within weak-coupling approach. Among them: (i) what sets stripe magnetic order at small doping, (ii) is there a preemptive instability into a spin-nematic state, and how stripe order affects fermions; (iii) is there a co-existence between magnetism and superconductivity and what are the system properties in the co-existence state; (iv) how superconductivity emerges despite strong Coulomb repulsion and can the gap be s-wave but with nodes along electron FSs, (v) are there complex superconducting states, like s+id, which break time reversal symmetry. My second goal is to go beyond weak coupling and derive spin-mediated, dynamic interaction between fermions, understand what sets the upper scale for attractive interaction, compute T_c, and then obtain and solve matrix non-linear gap equation for spin-mediated pairing and study various feedbacks from the pairing on fermions on ARPES spectra, optical and thermal conductivity, and other observables, The problems I have chosen are quite generic, and the understanding of magnetically-mediated superconductivity in the strong-coupling regime will not only advance the theory of superconductivity in FeSCs, but will contribute to a generic understanding of the pairing of fermions near quantum-critical points -- the problems ranging from s-wave pairing by soft optical phonons to to color superconductivity of quarks mediated by a gluon exchange.« less

Dispersion interactions between neighboring Bi atoms in (BiH3 )2 and Te(BiR2 )2.

PubMed

Haack, Rebekka; Schulz, Stephan; Jansen, Georg

2018-03-13

Triggered by the observation of a short Bi⋯Bi distance and a BiTeBi bond angle of only 86.6° in the crystal structure of bis(diethylbismuthanyl)tellurane quantum chemical computations on interactions between neighboring Bi atoms in Te(BiR 2 ) 2 molecules (R = H, Me, Et) and in (BiH 3 ) 2 were undertaken. Bi⋯Bi distances atoms were found to significantly shorten upon inclusion of the d shells of the heavy metal atoms into the electron correlation treatment, and it was confirmed that interaction energies from spin component-scaled second-order Møller-Plesset theory (SCS-MP2) agree well with coupled-cluster singles and doubles theory including perturbative triples (CCSD(T)). Density functional theory-based symmetry-adapted perturbation theory (DFT-SAPT) was used to study the anisotropy of the interplay of dispersion attraction and steric repulsion between the Bi atoms. Finally, geometries and relative stabilities of syn-syn and syn-anti conformers of Te(BiR 2 ) 2 (R = H, Me, Et) and interconversion barriers between them were computed. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom

NASA Astrophysics Data System (ADS)

Abdullahi, Yusuf Zuntu; Yoon, Tiem Leong; Halim, Mohd Mahadi; Hashim, Md. Roslan; Lim, Thong Leng

2018-01-01

Density-functional theory (DFT) calculations with spin-polarized generalized gradient approximation and Hubbard U correction are carried out to investigate the mechanical, structural, electronic and magnetic properties of graphitic heptazine with embedded Fe atom under bi-axial tensile strain and applied perpendicular electric field. It was found that the binding energy of heptazine with embedded Fe atom system decreases as larger tensile strain is applied, while it increases as larger electric field strength is applied. Our calculations also predict a band gap at a peak value of 5% tensile strain but at expense of the structural stability of the system. The band gap open up at 5% tensile strain is due to distortion in the structure caused by the repulsive effect in the cavity between the lone pairs of the edge nitrogen atoms and dxy /dx2 -y2 orbital of Fe atom, forcing the unoccupied pz- orbital is forced to shift toward higher energy. The electronic and magnetic properties of the heptazine with embedded Fe system under perpendicular electric field up to a peak value of 8 V/nm is also well preserved despite an obvious buckled structure. Such properties are desirable for diluted magnetic semiconductors, spintronics, and sensing devices.

Analysis of the physical atomic forces between noble gas atoms, alkali ions and halogen ions

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Heinbockel, J. H.; Outlaw, R. A.

1986-01-01

The physical forces between atoms and molecules are important in a number of processes of practical importance, including line broadening in radiative processes, gas and crystal properties, adhesion, and thin films. The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base for the dispersion forces is developed from the literature based on evaluations with the harmonic oscillator dispersion model for higher order coefficients. The Zener model of the repulsive core is used in the context of the recent asymptotic wave functions of Handler and Smith; and an effective ionization potential within the Handler and Smith wave functions is defined to analyze the two body potential data of Waldman and Gordon, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles.

PubMed

Mirzaeinia, Ali; Feyzi, Farzaneh; Hashemianzadeh, Seyed Majid

2017-12-07

Simple and accurate expressions are presented for the equation of state (EOS) and absolute Helmholtz free energy of a system composed of simple atomic particles interacting through the repulsive Lennard-Jones potential model in the fluid and solid phases. The introduced EOS has 17 and 22 coefficients for fluid and solid phases, respectively, which are regressed to the Monte Carlo (MC) simulation data over the reduced temperature range of 0.6≤T * ≤6.0 and the packing fraction range of 0.1 ≤ η ≤ 0.72. The average absolute relative percent deviation in fitting the EOS parameters to the MC data is 0.06 and 0.14 for the fluid and solid phases, respectively. The thermodynamic integration method is used to calculate the free energy using the MC simulation results. The Helmholtz free energy of the ideal gas is employed as the reference state for the fluid phase. For the solid phase, the values of the free energy at the reduced density equivalent to the close-packed of a hard sphere are used as the reference state. To check the validity of the predicted values of the Helmholtz free energy, the Widom particle insertion method and the Einstein crystal technique of Frenkel and Ladd are employed. The results obtained from the MC simulation approaches are well agreed to the EOS results, which show that the proposed model can reliably be utilized in the framework of thermodynamic theories.

A simple and efficient quasi 3-dimensional viscoelastic model and software for simulation of tapping-mode atomic force microscopy

DOE PAGES

Solares, Santiago D.

2015-11-26

This study introduces a quasi-3-dimensional (Q3D) viscoelastic model and software tool for use in atomic force microscopy (AFM) simulations. The model is based on a 2-dimensional array of standard linear solid (SLS) model elements. The well-known 1-dimensional SLS model is a textbook example in viscoelastic theory but is relatively new in AFM simulation. It is the simplest model that offers a qualitatively correct description of the most fundamental viscoelastic behaviors, namely stress relaxation and creep. However, this simple model does not reflect the correct curvature in the repulsive portion of the force curve, so its application in the quantitative interpretationmore » of AFM experiments is relatively limited. In the proposed Q3D model the use of an array of SLS elements leads to force curves that have the typical upward curvature in the repulsive region, while still offering a very low computational cost. Furthermore, the use of a multidimensional model allows for the study of AFM tips having non-ideal geometries, which can be extremely useful in practice. Examples of typical force curves are provided for single- and multifrequency tappingmode imaging, for both of which the force curves exhibit the expected features. Lastly, a software tool to simulate amplitude and phase spectroscopy curves is provided, which can be easily modified to implement other controls schemes in order to aid in the interpretation of AFM experiments.« less

Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles

NASA Astrophysics Data System (ADS)

Mirzaeinia, Ali; Feyzi, Farzaneh; Hashemianzadeh, Seyed Majid

2017-12-01

Simple and accurate expressions are presented for the equation of state (EOS) and absolute Helmholtz free energy of a system composed of simple atomic particles interacting through the repulsive Lennard-Jones potential model in the fluid and solid phases. The introduced EOS has 17 and 22 coefficients for fluid and solid phases, respectively, which are regressed to the Monte Carlo (MC) simulation data over the reduced temperature range of 0.6 ≤T*≤6.0 and the packing fraction range of 0.1 ≤ η ≤ 0.72. The average absolute relative percent deviation in fitting the EOS parameters to the MC data is 0.06 and 0.14 for the fluid and solid phases, respectively. The thermodynamic integration method is used to calculate the free energy using the MC simulation results. The Helmholtz free energy of the ideal gas is employed as the reference state for the fluid phase. For the solid phase, the values of the free energy at the reduced density equivalent to the close-packed of a hard sphere are used as the reference state. To check the validity of the predicted values of the Helmholtz free energy, the Widom particle insertion method and the Einstein crystal technique of Frenkel and Ladd are employed. The results obtained from the MC simulation approaches are well agreed to the EOS results, which show that the proposed model can reliably be utilized in the framework of thermodynamic theories.

A simple and efficient quasi 3-dimensional viscoelastic model and software for simulation of tapping-mode atomic force microscopy.

PubMed

Solares, Santiago D

2015-01-01

This paper introduces a quasi-3-dimensional (Q3D) viscoelastic model and software tool for use in atomic force microscopy (AFM) simulations. The model is based on a 2-dimensional array of standard linear solid (SLS) model elements. The well-known 1-dimensional SLS model is a textbook example in viscoelastic theory but is relatively new in AFM simulation. It is the simplest model that offers a qualitatively correct description of the most fundamental viscoelastic behaviors, namely stress relaxation and creep. However, this simple model does not reflect the correct curvature in the repulsive portion of the force curve, so its application in the quantitative interpretation of AFM experiments is relatively limited. In the proposed Q3D model the use of an array of SLS elements leads to force curves that have the typical upward curvature in the repulsive region, while still offering a very low computational cost. Furthermore, the use of a multidimensional model allows for the study of AFM tips having non-ideal geometries, which can be extremely useful in practice. Examples of typical force curves are provided for single- and multifrequency tapping-mode imaging, for both of which the force curves exhibit the expected features. Finally, a software tool to simulate amplitude and phase spectroscopy curves is provided, which can be easily modified to implement other controls schemes in order to aid in the interpretation of AFM experiments.

Electrostatic Interactions Govern "Odd/Even" Effects in Water-Induced Gemini Surfactant Self-Assembly.

PubMed

Mantha, Sriteja; McDaniel, Jesse G; Perroni, Dominic V; Mahanthappa, Mahesh K; Yethiraj, Arun

2017-01-26

Gemini surfactants comprise two single-tailed surfactants connected by a linker at or near the hydrophilic headgroup. They display a variety of water-concentration-dependent lyotropic liquid crystal morphologies that are sensitive to surfactant molecular structure and the nature of the headgroups and counterions. Recently, an interesting dependence of the aqueous-phase behavior on the length of the linker has been discovered; odd-numbered linker length surfactants exhibit characteristically different phase diagrams than even-numbered linker surfactants. In this work, we investigate this "odd/even effect" using computer simulations, focusing on experimentally studied gemini dicarboxylates with Na + counterions, seven nonterminal carbon atoms in the tails, and either three, four, five, or six carbon atoms in the linker (denoted Na-73, Na-74, Na-75, and Na-76, respectively). We find that the relative electrostatic repulsion between headgroups in the different morphologies is correlated with the qualitative features of the experimental phase diagrams, predicting destabilization of hexagonal phases as the cylinders pack close together at low water content. Significant differences in the relative headgroup orientations of Na-74 and Na-76 compared to those of Na-73 and Na-75 surfactants lead to differences in linker-linker packing and long-range headgroup-headgroup electrostatic repulsion, which affects the delicate electrostatic balance between the hexagonal and gyroid phases. Much of the fundamental insight presented in this work is enabled by the ability to computationally construct and analyze metastable phases that are not observable in experiments.

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

NASA Astrophysics Data System (ADS)

Ikabata, Yasuhiro; Aiba, Risa; Iwanade, Toru; Nishizawa, Hiroaki; Wang, Feng; Nakai, Hiromi

2018-05-01

We report theoretical calculations of positron-electron annihilation spectra of noble gas atoms and small molecules using the nuclear orbital plus molecular orbital method. Instead of a nuclear wavefunction, the positronic wavefunction is obtained as the solution of the coupled Hartree-Fock or Kohn-Sham equation for a positron and the electrons. The molecular field is included in the positronic Fock operator, which allows an appropriate treatment of the positron-molecule repulsion. The present treatment succeeds in reproducing the Doppler shift, i.e., full width at half maximum (FWHM) of experimentally measured annihilation (γ-ray) spectra for molecules with a mean absolute error less than 10%. The numerical results indicate that the interpretation of the FWHM in terms of a specific molecular orbital is not appropriate.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pratt, Lawrence R.; Chaudhari, Mangesh I.; Rempe, Susan B.

Here this review focuses on the striking recent progress in solving for hydrophobic interactions between small inert molecules. We discuss several new understandings. First, the inverse temperature phenomenology of hydrophobic interactions, i.e., strengthening of hydrophobic bonds with increasing temperature, is decisively exhibited by hydrophobic interactions between atomic-scale hard sphere solutes in water. Second, inclusion of attractive interactions associated with atomic-size hydrophobic reference cases leads to substantial, nontrivial corrections to reference results for purely repulsive solutes. Hydrophobic bonds are weakened by adding solute dispersion forces to treatment of reference cases. The classic statistical mechanical theory for those corrections is not accuratemore » in this application, but molecular quasi-chemical theory shows promise. Lastly, because of the masking roles of excluded volume and attractive interactions, comparisons that do not discriminate the different possibilities face an interpretive danger.« less

Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions.

PubMed

Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland

2009-06-09

The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion integrals is assessed in a series of benchmarks on total ground state energies and dipole moments of a large test set of molecules. The test set includes molecules composed of atoms from the first three rows of the periodic table as well as transition metals. The accuracy of the auxiliary basis sets are tested for the 6-31G**, correlation consistent, and atomic natural orbital basis sets at the Hartree-Fock, density functional theory, and second-order Møller-Plesset levels of theory. By decreasing the decomposition threshold, a hierarchy of auxiliary basis sets is obtained with accuracies ranging from that of standard auxiliary basis sets to that of conventional integral treatments.

1,2-Diiodo-4,5-dimethyl­benzene

PubMed Central

Hathaway, Bruce A.; Kilgore, Uriah J.; Bond, Marcus R.

2009-01-01

The structure of the title compound, C8H8I2, conforms closely to the mm2 symmetry expected for the free mol­ecule and is the first reported structure of a diiodo­dimethyl­benzene. Repulsion by neighboring I atoms and the neighboring methyl groups opposite to them results in a slight elongation of the mol­ecule along the approximate twofold rotation axis that bis­ects the ring between the two I atoms. In the extended structure, the mol­ecules form inversion-related pairs which are organized in approximately hexa­gonal close-packed layers and the layers then stacked so that mol­ecules in neighboring layers abut head-to-tail in a manner that optimizes dipole–dipole inter­actions. PMID:21583089

First Principles Study of Adsorption of Hydrogen on Typical Alloying Elements and Inclusions in Molten 2219 Al Alloy

PubMed Central

Liu, Yu; Huang, Yuanchun; Jia, Guangze

2017-01-01

To better understand the effect of the components of molten 2219 Al alloy on the hydrogen content dissolved in it, the H adsorption on various positions of alloying element clusters of Cu, Mn and Al, as well as the inclusion of Al2O3, MgO and Al4C3, were investigated by means of first principles calculation, and the thermodynamic stability of H adsorbed on each possible site was also studied on the basis of formation energy. Results show that the interaction between Al, MgO, Al4C3 and H atoms is mainly repulsive and energetically unfavorable; a favorable interaction between Cu, Mn, Al2O3 and H atoms was determined, with H being more likely to be adsorbed on the top of the third atomic layer of Cu(111), the second atomic layer of Mn(111), and the O atom in the third atomic layer of Al2O3, compared with other sites. It was found that alloying elements Cu and Mn and including Al2O3 may increase the hydrogen adsorption in the molten 2219 Al alloy with Al2O3 being the most sensitive component in this regard. PMID:28773185

Boson localization and universality in YBa2Cu(3-x)M(x)O(7-delta)

NASA Technical Reports Server (NTRS)

Kallio, A.; Apaja, V.; Poykko, S.

1995-01-01

We consider a two component mixture of charged fermions on neutralizing background with all sign combinations and arbitrarily small mass ratios. In the two impurity limit for the heavier component we show that the pair forms a bound state for all charge combinations. In the lowest order approximation we derive a closed form expression Veff(r) for the binding potential which has short-range repulsion followed by attraction. In the classical limit, when the mass of embedded particles is large m2 much greater than m, we can calculate from Veff(r) also the cohesive energy E and the bond length R of a metallic crystal such as lithium. The lowest order result is R = 3.1 A, E = -0.9 eV, not entirely different from the experimental result for lithium metal. The same interaction for two holes on a parabolic band with m2 greater than m gives the quantum mechanical bound state which one may interpret as a boson or local pair in the case of high-Te and heavy fermion superconductors. We also show that for compounds of the type YBa2Cu(3 - x)M(x)O(7 - delta) one can understand most of the experimental results for the superconducting and normal states with a single temperature dependent boson breaking function f(T) for each impurity content x governing the decay of bosons into pairing fermions. In the normal state f(T) turns out to be a linear, universal function, independent of the impurity content I and the oxygen content delta. We predict with universality a depression in Tc(x) with slight down bending in agreement with experiment. As a natural consequence of the model the bosons become localized slightly above Tc due to the Wigner crystallization, enhanced with lattice local field minima. The holes remain delocalized with a linearly increasing concentration in the normal state, thus explaining the rising Hall density. The boson localization temperature T(sub BL) shows up as a minimum in the Hall density R(sub ab)(exp -1). We also give explanation for very recently observed scaling of temperature dependent Hall effect in La(2 - x)Sr(x)CuO4.

Boson localization and universality in YBa2Cu(3-x)M(x)O(7-delta)

NASA Astrophysics Data System (ADS)

Kallio, A.; Apaja, V.; Poykko, S.

1995-04-01

We consider a two component mixture of charged fermions on neutralizing background with all sign combinations and arbitrarily small mass ratios. In the two impurity limit for the heavier component we show that the pair forms a bound state for all charge combinations. In the lowest order approximation we derive a closed form expression Veff(r) for the binding potential which has short-range repulsion followed by attraction. In the classical limit, when the mass of embedded particles is large m2 much greater than m, we can calculate from Veff(r) also the cohesive energy E and the bond length R of a metallic crystal such as lithium. The lowest order result is R = 3.1 A, E = -0.9 eV, not entirely different from the experimental result for lithium metal. The same interaction for two holes on a parabolic band with m2 greater than m gives the quantum mechanical bound state which one may interpret as a boson or local pair in the case of high-Te and heavy fermion superconductors. We also show that for compounds of the type YBa2Cu(3 - x)M(x)O(7 - delta) one can understand most of the experimental results for the superconducting and normal states with a single temperature dependent boson breaking function f(T) for each impurity content x governing the decay of bosons into pairing fermions. In the normal state f(T) turns out to be a linear, universal function, independent of the impurity content I and the oxygen content delta. We predict with universality a depression in Tc(x) with slight down bending in agreement with experiment. As a natural consequence of the model the bosons become localized slightly above Tc due to the Wigner crystallization, enhanced with lattice local field minima. The holes remain delocalized with a linearly increasing concentration in the normal state, thus explaining the rising Hall density. The boson localization temperature T(sub BL) shows up as a minimum in the Hall density R(sub ab)(exp -1). We also give explanation for very recently observed scaling of temperature dependent Hall effect in La(2 - x)Sr(x)CuO4.

Point processes in arbitrary dimension from fermionic gases, random matrix theory, and number theory

NASA Astrophysics Data System (ADS)

Torquato, Salvatore; Scardicchio, A.; Zachary, Chase E.

2008-11-01

It is well known that one can map certain properties of random matrices, fermionic gases, and zeros of the Riemann zeta function to a unique point process on the real line \\mathbb {R} . Here we analytically provide exact generalizations of such a point process in d-dimensional Euclidean space \\mathbb {R}^d for any d, which are special cases of determinantal processes. In particular, we obtain the n-particle correlation functions for any n, which completely specify the point processes in \\mathbb {R}^d . We also demonstrate that spin-polarized fermionic systems in \\mathbb {R}^d have these same n-particle correlation functions in each dimension. The point processes for any d are shown to be hyperuniform, i.e., infinite wavelength density fluctuations vanish, and the structure factor (or power spectrum) S(k) has a non-analytic behavior at the origin given by S(k)~|k| (k \\rightarrow 0 ). The latter result implies that the pair correlation function g2(r) tends to unity for large pair distances with a decay rate that is controlled by the power law 1/rd+1, which is a well-known property of bosonic ground states and more recently has been shown to characterize maximally random jammed sphere packings. We graphically display one-and two-dimensional realizations of the point processes in order to vividly reveal their 'repulsive' nature. Indeed, we show that the point processes can be characterized by an effective 'hard core' diameter that grows like the square root of d. The nearest-neighbor distribution functions for these point processes are also evaluated and rigorously bounded. Among other results, this analysis reveals that the probability of finding a large spherical cavity of radius r in dimension d behaves like a Poisson point process but in dimension d+1, i.e., this probability is given by exp[-κ(d)rd+1] for large r and finite d, where κ(d) is a positive d-dependent constant. We also show that as d increases, the point process behaves effectively like a sphere packing with a coverage fraction of space that is no denser than 1/2d. This coverage fraction has a special significance in the study of sphere packings in high-dimensional Euclidean spaces.

Thermodynamics of one-dimensional SU(4) and SU(6) fermions with attractive interactions

NASA Astrophysics Data System (ADS)

Hoffman, M. D.; Loheac, A. C.; Porter, W. J.; Drut, J. E.

2017-03-01

Motivated by advances in the manipulation and detection of ultracold atoms with multiple internal degrees of freedom, we present a finite-temperature lattice Monte Carlo calculation of the density and pressure equations of state, as well as Tan's contact, of attractively interacting SU(4)- and SU(6)-symmetric fermion systems in one spatial dimension. We also furnish a nonperturbative proof of a universal relation whereby quantities computable in the SU(2) case completely determine the virial coefficients of the SU(Nf) case. These one-dimensional systems are appealing because they can be experimentally realized in highly constrained traps and because of the dominant role played by correlations. The latter are typically nonperturbative and are crucial for understanding ground states and quantum phase transitions. While quantum fluctuations are typically overpowered by thermal ones in one and two dimensions at any finite temperature, we find that quantum effects do leave their imprint in thermodynamic quantities. Our calculations show that the additional degrees of freedom, relative to the SU(2) case, provide a dramatic enhancement of the density and pressure (in units of their noninteracting counterparts) in a wide region around vanishing β μ , where β is the inverse temperature and μ the chemical potential. As shown recently in experiments, the thermodynamics we explore here can be measured in a controlled and precise fashion in highly constrained traps and optical lattices. Our results are a prediction for such experiments in one dimension with atoms of high nuclear spin.

Ultracold Atoms in a Square Lattice with Spin-Orbit Coupling: Charge Order, Superfluidity, and Topological Signatures

NASA Astrophysics Data System (ADS)

Rosenberg, Peter; Shi, Hao; Zhang, Shiwei

2017-12-01

We present an ab initio, numerically exact study of attractive fermions in square lattices with Rashba spin-orbit coupling. The ground state of this system is a supersolid, with coexisting charge and superfluid order. The superfluid is composed of both singlet and triplet pairs induced by spin-orbit coupling. We perform large-scale calculations using the auxiliary-field quantum Monte Carlo method to provide the first full, quantitative description of the charge, spin, and pairing properties of the system. In addition to characterizing the exotic physics, our results will serve as essential high-accuracy benchmarks for the intense theoretical and especially experimental efforts in ultracold atoms to realize and understand an expanding variety of quantum Hall and topological superconductor systems.

Super-Maxwellian helium evaporation from pure and salty water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hahn, Christine; Kann, Zachary R.; Faust, Jennifer A.

2016-01-28

Helium atoms evaporate from pure water and salty solutions in super-Maxwellian speed distributions, as observed experimentally and modeled theoretically. The experiments are performed by monitoring the velocities of dissolved He atoms that evaporate from microjets of pure water at 252 K and 4–8.5 molal LiCl and LiBr at 232–252 K. The average He atom energies exceed the flux-weighted Maxwell-Boltzmann average of 2RT by 30% for pure water and 70% for 8.5m LiBr. Classical molecular dynamics simulations closely reproduce the observed speed distributions and provide microscopic insight into the forces that eject the He atoms from solution. Comparisons of the densitymore » profile and He kinetic energies across the water-vacuum interface indicate that the He atoms are accelerated by He–water collisions within the top 1-2 layers of the liquid. We also find that the average He atom kinetic energy scales with the free energy of solvation of this sparingly soluble gas. This free-energy difference reflects the steeply decreasing potential of mean force on the He atoms in the interfacial region, whose gradient is the repulsive force that tends to expel the atoms. The accompanying sharp decrease in water density suppresses the He–water collisions that would otherwise maintain a Maxwell-Boltzmann distribution, allowing the He atom to escape at high energies. Helium is especially affected by this reduction in collisions because its weak interactions make energy transfer inefficient.« less

Unraveling Metal-insulator Transition Mechanism of VO2 Triggered by Tungsten Doping

PubMed Central

Tan, Xiaogang; Yao, Tao; Long, Ran; Sun, Zhihu; Feng, Yajuan; Cheng, Hao; Yuan, Xun; Zhang, Wenqing; Liu, Qinghua; Wu, Changzheng; Xie, Yi; Wei, Shiqiang

2012-01-01

Understanding the mechanism of W-doping induced reduction of critical temperature (TC) for VO2 metal-insulator transition (MIT) is crucial for both fundamental study and technological application. Here, using synchrotron radiation X-ray absorption spectroscopy combined with first-principles calculations, we unveil the atomic structure evolutions of W dopant and its role in tailoring the TC of VO2 MIT. We find that the local structure around W atom is intrinsically symmetric with a tetragonal-like structure, exhibiting a concentration-dependent evolution involving the initial distortion, further repulsion, and final stabilization due to the strong interaction between doped W atoms and VO2 lattices across the MIT. These results directly give the experimental evidence that the symmetric W core drives the detwisting of the nearby asymmetric monoclinic VO2 lattice to form rutile-like VO2 nuclei, and the propagations of these W-encampassed nuclei through the matrix lower the thermal energy barrier for phase transition. PMID:22737402

Magnetic order in a frustrated two-dimensional atom lattice at a semiconductor surface.

PubMed

Li, Gang; Höpfner, Philipp; Schäfer, Jörg; Blumenstein, Christian; Meyer, Sebastian; Bostwick, Aaron; Rotenberg, Eli; Claessen, Ralph; Hanke, Werner

2013-01-01

Two-dimensional electron systems, as exploited for device applications, can lose their conducting properties because of local Coulomb repulsion, leading to a Mott-insulating state. In triangular geometries, any concomitant antiferromagnetic spin ordering can be prevented by geometric frustration, spurring speculations about 'melted' phases, known as spin liquid. Here we show that for a realization of a triangular electron system by epitaxial atom adsorption on a semiconductor, such spin disorder, however, does not appear. Our study compares the electron excitation spectra obtained from theoretical simulations of the correlated electron lattice with data from high-resolution photoemission. We find that an unusual row-wise antiferromagnetic spin alignment occurs that is reflected in the photoemission spectra as characteristic 'shadow bands' induced by the spin pattern. The magnetic order in a frustrated lattice of otherwise non-magnetic components emerges from longer-range electron hopping between the atoms. This finding can offer new ways of controlling magnetism on surfaces.

Reintroducing electrostatics into macromolecular crystallographic refinement: application to neutron crystallography and DNA hydration.

PubMed

Fenn, Timothy D; Schnieders, Michael J; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S; Brunger, Axel T

2011-04-13

Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints, and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here, we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen-bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms. Copyright © 2011 Elsevier Ltd. All rights reserved.

Reintroducing Electrostatics into Macromolecular Crystallographic Refinement: Application to Neutron Crystallography and DNA Hydration

PubMed Central

Fenn, Timothy D.; Schnieders, Michael J.; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S.; Brunger, Axel T.

2011-01-01

Summary Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms. PMID:21481775

Non-equilibrium thermodynamics of harmonically trapped bosons

NASA Astrophysics Data System (ADS)

Ángel García-March, Miguel; Fogarty, Thomás; Campbell, Steve; Busch, Thomas; Paternostro, Mauro

2016-10-01

We apply the framework of non-equilibrium quantum thermodynamics to the physics of quenched small-sized bosonic quantum gases in a one-dimensional harmonic trap. We show that dynamical orthogonality can occur in these few-body systems with strong interactions after a quench and we find its occurrence analytically for an infinitely repulsive pair of atoms. We further show this phenomena is related to the fundamental excitations that dictate the dynamics from the spectral function. We establish a clear qualitative link between the amount of (irreversible) work performed on the system and the establishment of entanglement. We extend our analysis to multipartite systems by examining the case of three trapped atoms. We show the initial (pre-quench) interactions play a vital role in determining the dynamical features, while the qualitative features of the two particle case appear to remain valid. Finally, we propose the use of the atomic density profile as a readily accessible indicator of the non-equilibrium properties of the systems in question.

Optical potential approach to the electron-atom impact ionization threshold problem

NASA Technical Reports Server (NTRS)

Temkin, A.; Hahn, Y.

1973-01-01

The problem of the threshold law for electron-atom impact ionization is reconsidered as an extrapolation of inelastic cross sections through the ionization threshold. The cross sections are evaluated from a distorted wave matrix element, the final state of which describes the scattering from the Nth excited state of the target atom. The actual calculation is carried for the e-H system, and a model is introduced which is shown to preserve the essential properties of the problem while at the same time reducing the dimensionability of the Schrodinger equation. Nevertheless, the scattering equation is still very complex. It is dominated by the optical potential which is expanded in terms of eigen-spectrum of QHQ. It is shown by actual calculation that the lower eigenvalues of this spectrum descend below the relevant inelastic thresholds; it follows rigorously that the optical potential contains repulsive terms. Analytical solutions of the final state wave function are obtained with several approximations of the optical potential.

One-electron reduced density matrices of strongly correlated harmonium atoms.

PubMed

Cioslowski, Jerzy

2015-03-21

Explicit asymptotic expressions are derived for the reduced one-electron density matrices (the 1-matrices) of strongly correlated two- and three-electron harmonium atoms in the ground and first excited states. These expressions, which are valid at the limit of small confinement strength ω, yield electron densities and kinetic energies in agreement with the published values. In addition, they reveal the ω(5/6) asymptotic scaling of the exchange components of the electron-electron repulsion energies that differs from the ω(2/3) scaling of their Coulomb and correlation counterparts. The natural orbitals of the totally symmetric ground state of the two-electron harmonium atom are found to possess collective occupancies that follow a mixed power/Gaussian dependence on the angular momentum in variance with the simple power-law prediction of Hill's asymptotics. Providing rigorous constraints on energies as functionals of 1-matrices, these results are expected to facilitate development of approximate implementations of the density matrix functional theory and ensure their proper description of strongly correlated systems.

Fermion masses through four-fermion condensates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ayyar, Venkitesh; Chandrasekharan, Shailesh

Fermion masses can be generated through four-fermion condensates when symmetries prevent fermion bilinear condensates from forming. This less explored mechanism of fermion mass generation is responsible for making four reduced staggered lattice fermions massive at strong couplings in a lattice model with a local four-fermion coupling. The model has a massless fermion phase at weak couplings and a massive fermion phase at strong couplings. In particular there is no spontaneous symmetry breaking of any lattice symmetries in both these phases. Recently it was discovered that in three space-time dimensions there is a direct second order phase transition between the twomore » phases. Here we study the same model in four space-time dimensions and find results consistent with the existence of a narrow intermediate phase with fermion bilinear condensates, that separates the two asymptotic phases by continuous phase transitions.« less

Phantom energy: dark energy with w <--1 causes a cosmic doomsday.

PubMed

Caldwell, Robert R; Kamionkowski, Marc; Weinberg, Nevin N

2003-08-15

We explore the consequences that follow if the dark energy is phantom energy, in which the sum of the pressure and energy density is negative. The positive phantom-energy density becomes infinite in finite time, overcoming all other forms of matter, such that the gravitational repulsion rapidly brings our brief epoch of cosmic structure to a close. The phantom energy rips apart the Milky Way, solar system, Earth, and ultimately the molecules, atoms, nuclei, and nucleons of which we are composed, before the death of the Universe in a "big rip."

The Study of the Successive Metal-ligand Binding Energies for Fe(+), Fe(-), V(+) and Co(+)

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Maitre, Philippe; Langhoff, Stephen R. (Technical Monitor)

1994-01-01

The successive binding energies of CO and H2O to Fe(+), CO to Fe(-), and H2 to Co(+) and V(+) are presented. Overall the computed results are in good agreement with experiment. The trends in binding energies are analyzed in terms of metal to ligand donation, ligand to metal donation, ligand-ligand repulsion, and changes in the metal atom, such as hybridization, promotion, and spin multiplicity. The geometry and vibrational frequencies are also shown to be directly affected by these effects.

The Study Of The Successive Metal-Ligand Binding Energies For Fe+, Fe-, V+ and Co+

NASA Technical Reports Server (NTRS)

Bauschicher, Charles W., Jr.; Ricca, Alessandra; Maitre, Philippe; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The successive binding energies of CO and H2O to Fe(+), CO to Fe(-), and H2 to Co(+) and V(+) are presented. Overall the computed results are in good agreement with experiment. The trends in binding energies are analyzed in terms of metal to ligand donation, ligand to metal donation, ligand-ligand repulsion, and changes in the metal atom, such as hybridization, promotion, and spin multiplicity. The geometry and vibrational frequencies are also shown to be directly affected by these effects.

Dissociative Recombination without a Curve Crossing

NASA Technical Reports Server (NTRS)

Guberman, Steven L.

1994-01-01

Ab initio calculations show that a curve crossing is not always needed for a high dissociative- recombination cross section. For HeH(+), in which no neutral states cross the ion potential curve, dissociative recombination is driven by the nuclear kinetic-energy operator on adiabatic potential curves. The kinetic-energy derivative operator allows for capture into repulsive curves that are outside of the classical turning points for the nuclear motion. The dominant dissociative route is the C (2)Sigma(+) state leading to H(n = 2) atoms. An analogous mechanism is proposed for the dissociative recombination of H3(+).

Rearrangement of 3-Membered 1,1,2-Trifluorobromonium and Iodonium Ions and Comparison of Trifluorochloronium to Fluorocarbeniuim Ions (Postprint)

DTIC Science & Technology

2008-01-01

The steric effect and repulsive forces from the lone-pair electrons on the fluorine atoms of 5 shield the carbon nucleus, rendering it resistant to... Electrophilic addition of Cl2 to alkene 2 gives 2% of rearranged product (Table 3, run 5). Intermediate 5 (Scheme 1, X ) Y ) Cl; Z ) Br) is 22.1 kcal...71 and 190. Chambers, R. D. Fluorine in Organic Chemistry; Wiley: New York, 1973; p 98. (4) (a) Heine, H. W.; Siegfried, W. J. Am. Chem. Soc. 1954

Prediction of another semimetallic silicene allotrope with Dirac fermions

NASA Astrophysics Data System (ADS)

Wu, Haiping; Qian, Yan; Du, Zhengwei; Zhu, Renzhu; Kan, Erjun; Deng, Kaiming

2017-11-01

Materials with Dirac point are so amazing since the charge carriers are massless and have an effective speed of light. However, among the predicted two-dimensional silicon allotropes with Dirac point, no one has been directly proved by experiment. This fact motivates us to search for other two-dimensional silicon allotropes. As a result, another stable single atomic layer thin silicon allotrope is found with the help of CALYPSO code in this work. This silicene allotrope is composed of eight-membered rings linked by Si-Si bonds with buckling formation. The electronic calculation reveals that it behaves as a nodal line semimetal with the linear energy dispersion relation near the Fermi surface. Notably, the ab initio molecular dynamics simulations display that the original atomic configuration can be remained even at an extremely high temperature of 1000 K. Additionally, hydrogenation could induce a semimetal-semiconductor transition in this silicene allotrope. We hope this work can expand the family of single atomic layer thin silicon allotropes with special applications.

Methods, systems, and apparatus for storage, transfer and/or control of information via matter wave dynamics

NASA Technical Reports Server (NTRS)

Vestergaard Hau, Lene (Inventor)

2012-01-01

Methods, systems and apparatus for generating atomic traps, and for storing, controlling and transferring information between first and second spatially separated phase-coherent objects, or using a single phase-coherent object. For plural objects, both phase-coherent objects have a macroscopic occupation of a particular quantum state by identical bosons or identical BCS-paired fermions. The information may be optical information, and the phase-coherent object(s) may be Bose-Einstein condensates, superfluids, or superconductors. The information is stored in the first phase-coherent object at a first storage time and recovered from the second phase-coherent object, or the same first phase-coherent object, at a second revival time. In one example, an integrated silicon wafer-based optical buffer includes an electrolytic atom source to provide the phase-coherent object(s), a nanoscale atomic trap for the phase-coherent object(s), and semiconductor-based optical sources to cool the phase-coherent object(s) and provide coupling fields for storage and transfer of optical information.

Two-dimensional symbiotic solitons and vortices in binary condensates with attractive cross-species interaction

PubMed Central

Ma, Xuekai; Driben, Rodislav; Malomed, Boris A.; Meier, Torsten; Schumacher, Stefan

2016-01-01

We consider a two-dimensional (2D) two-component spinor system with cubic attraction between the components and intra-species self-repulsion, which may be realized in atomic Bose-Einstein condensates, as well as in a quasi-equilibrium condensate of microcavity polaritons. Including a 2D spatially periodic potential, which is necessary for the stabilization of the system against the critical collapse, we use detailed numerical calculations and an analytical variational approximation (VA) to predict the existence and stability of several types of 2D symbiotic solitons in the spinor system. Stability ranges are found for symmetric and asymmetric symbiotic fundamental solitons and vortices, including hidden-vorticity (HV) modes, with opposite vorticities in the two components. The VA produces exceptionally accurate predictions for the fundamental solitons and vortices. The fundamental solitons, both symmetric and asymmetric ones, are completely stable, in either case when they exist as gap solitons or regular ones. The symmetric and asymmetric vortices are stable if the inter-component attraction is stronger than the intra-species repulsion, while the HV modes have their stability region in the opposite case. PMID:27703235

Photodissociation spectroscopy of the dysprosium monochloride molecular ion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dunning, Alexander, E-mail: alexander.dunning@gmail.com; Schowalter, Steven J.; Puri, Prateek

2015-09-28

We have performed a combined experimental and theoretical study of the photodissociation cross section of the molecular ion DyCl{sup +}. The photodissociation cross section for the photon energy range 35 500 cm{sup −1} to 47 500 cm{sup −1} is measured using an integrated ion trap and time-of-flight mass spectrometer; we observe a broad, asymmetric profile that is peaked near 43 000 cm{sup −1}. The theoretical cross section is determined from electronic potentials and transition dipole moments calculated using the relativistic configuration-interaction valence-bond and coupled-cluster methods. The electronic structure of DyCl{sup +} is extremely complex due to the presence of multiple open electronic shells,more » including the 4f{sup 10} configuration. The molecule has nine attractive potentials with ionically bonded electrons and 99 repulsive potentials dissociating to a ground state Dy{sup +} ion and Cl atom. We explain the lack of symmetry in the cross section as due to multiple contributions from one-electron-dominated transitions between the vibrational ground state and several resolved repulsive excited states.« less

Effect of PEGylation on drug entry into lipid bilayer.

PubMed

Rissanen, Sami; Kumorek, Marta; Martinez-Seara, Hector; Li, Yen-Chin; Jamróz, Dorota; Bunker, Alex; Nowakowska, Maria; Vattulainen, Ilpo; Kepczynski, Mariusz; Róg, Tomasz

2014-01-09

Poly(ethylene glycol) (PEG) is a polymer commonly used for functionalization of drug molecules to increase their bloodstream lifetime, hence efficacy. However, the interactions between the PEGylated drugs and biomembranes are not clearly understood. In this study, we employed atomic-scale molecular dynamics (MD) simulations to consider the behavior of two drug molecules functionalized with PEG (tetraphenylporphyrin used in cancer phototherapy and biochanin A belonging to the isoflavone family) in the presence of a lipid bilayer. The commonly held view is that functionalization of a drug molecule with a polymer acts as an entropic barrier, inhibiting the penetration of the drug molecule through a cell membrane. Our results indicate that in the bloodstream there is an additional source of electrostatic repulsive interactions between the PEGylated drugs and the lipid bilayer. Both the PEG chain and lipids can bind Na(+) ions, thus effectively becoming positively charged molecules. This leads to an extra repulsive effect resulting from the presence of salt in the bloodstream. Thus, our study sheds further light on the role of PEG in drug delivery.

Chiral twist drives raft formation and organization in membranes composed of rod-like particles

PubMed Central

Lubensky, Tom C.

2017-01-01

Lipid rafts are hypothesized to facilitate protein interaction, tension regulation, and trafficking in biological membranes, but the mechanisms responsible for their formation and maintenance are not clear. Insights into many other condensed matter phenomena have come from colloidal systems, whose micron-scale particles mimic basic properties of atoms and molecules but permit dynamic visualization with single-particle resolution. Recently, experiments showed that bidisperse mixtures of filamentous viruses can self-assemble into colloidal monolayers with thermodynamically stable rafts exhibiting chiral structure and repulsive interactions. We quantitatively explain these observations by modeling the membrane particles as chiral liquid crystals. Chiral twist promotes the formation of finite-sized rafts and mediates a repulsion that distributes them evenly throughout the membrane. Although this system is composed of filamentous viruses whose aggregation is entropically driven by dextran depletants instead of phospholipids and cholesterol with prominent electrostatic interactions, colloidal and biological membranes share many of the same physical symmetries. Chiral twist can contribute to the behavior of both systems and may account for certain stereospecific effects observed in molecular membranes. PMID:27999184

Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding.

PubMed

Goldman, Nir; Aradi, Bálint; Lindsey, Rebecca K; Fried, Laurence E

2018-05-08

We detail the creation of a multicenter density functional tight binding (DFTB) model for hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters and a repulsive energy based on the Chebyshev Interaction Model for Efficient Simulation (ChIMES), where two- and three-center atomic interactions are represented by linear combinations of Chebyshev polynomials. We find that our DFTB/ChIMES model yields a total electron density of states for bulk δ-Pu that compares well to that from Density Functional Theory, as well as to a grid of energy calculations representing approximate H 2 dissociation paths on the δ-Pu (100) surface. We then perform molecular dynamics simulations and minimum energy pathway calculations to determine the energetics of surface dissociation and subsurface diffusion on the (100) and (111) surfaces. Our approach allows for the efficient creation of multicenter repulsive energies with a relatively small investment in initial DFT calculations. Our efforts are particularly pertinent to studies that rely on quantum calculations for interpretation and validation, such as experimental determination of chemical reactivity both on surfaces and in condensed phases.

The BCS-BEC Crossover

NASA Astrophysics Data System (ADS)

Parish, Meera M.

2015-09-01

This chapter presents the crossover from the Bardeen-Cooper-Schrieffer (BCS) state of weakly correlated pairs of fermions to the Bose-Einstein condensation (BEC) of diatomic molecules in the atomic Fermi gas. Our aim is to provide a pedagogical review of the BCS-BEC crossover, with an emphasis on the basic concepts, particularly those that are not generally known or are difficult to find in the literature. We shall not attempt to give an exhaustive survey of current research in the limited space here; where possible, we will direct the reader to more extensive reviews.

Experimental reconstruction of the Berry curvature in a topological Bloch band

NASA Astrophysics Data System (ADS)

Weitenberg, Christof; Flaeschner, Nick; Rem, Benno; Tarnowski, Matthias; Vogel, Dominik; Luehmann, Dirk-Soeren; Sengstock, Klaus

2016-05-01

Topological properties lie at the heart of many fascinating phenomena in solid state systems such as quantum Hall systems or Chern insulators. The topology can be captured by the distribution of Berry curvature, which describes the geometry of the eigenstates across the Brillouin zone. Employing fermionic ultracold atoms in a hexagonal optical lattice, we engineer the Berry curvature of the Bloch bands using resonant driving and measure it with full momentum resolution. Our results pave the way to explore intriguing phases of matter with interactions in topological band structures.

Ferrocene Orientation Determined Intramolecular Interactions Using Energy Decomposition Analysis.

PubMed

Wang, Feng; Islam, Shawkat; Vasilyev, Vladislav

2015-11-16

Two very different quantum mechanically based energy decomposition analyses (EDA) schemes are employed to study the dominant energy differences between the eclipsed and staggered ferrocene conformers. One is the extended transition state (ETS) based on the Amsterdam Density Functional (ADF) package and the other is natural EDA (NEDA) based in the General Atomic and Molecular Electronic Structure System (GAMESS) package. It reveals that in addition to the model (theory and basis set), the fragmentation channels more significantly affect the interaction energy terms (Δ E ) between the conformers. It is discovered that such an interaction energy can be absorbed into the pre-partitioned fragment channels so that to affect the interaction energies in a particular conformer of Fc. To avoid this, the present study employs a complete fragment channel-the fragments of ferrocene are individual neutral atoms. It therefore discovers that the major difference between the ferrocene conformers is due to the quantum mechanical Pauli repulsive energy and orbital attractive energy, leading to the eclipsed ferrocene the energy preferred structure. The NEDA scheme further indicates that the sum of attractive (negative) polarization (POL) and charge transfer (CL) energies prefers the eclipsed ferrocene. The repulsive (positive) deformation (DEF) energy, which is dominated by the cyclopentadienyle (Cp) rings, prefers the staggered ferrocene. Again, the cancellation results in a small energy residue in favour of the eclipsed ferrocene, in agreement with the ETS scheme. Further Natural Bond Orbital (NBO) analysis indicates that all NBO energies, total Lewis (no Fe) and lone pair (LP) deletion all prefer the eclipsed Fc conformer. The most significant energy preferring the eclipsed ferrocene without cancellation is the interactions between the donor lone pairs (LP) of the Fe atom and the acceptor antibond (BD*) NBOs of all C-C and C-H bonds in the ligand, LP(Fe)-BD*(C-C & C-H), which strongly stabilizes the eclipsed (D 5h ) conformation by -457.6 kcal·mol -1 .

Optoelectronic and magnetic properties of Mn-doped indium tin oxide: A first-principles study

NASA Astrophysics Data System (ADS)

Nath Tripathi, Madhvendra; Saeed Bahramy, Mohammad; Shida, Kazuhito; Sahara, Ryoji; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

2012-10-01

The manganese doped indium tin oxide (ITO) has integrated magnetics, electronics, and optical properties for next generation multifunctional devices. Our first-principles density functional theory (DFT) calculations show that the manganese atom replaces b-site indium atom, located at the second coordination shell of the interstitial oxygen in ITO. It is also found that both anti-ferromagnetic and ferromagnetic behaviors are realizable. The calculated magnetic moment of 3.95μB/Mn as well as the high transmittance of ˜80% for a 150 nm thin film of Mn doped ITO is in good agreement with the experimental data. The inclusion of on-site Coulomb repulsion corrections via DFT + U methods turns out to improve the optical behavior of the system. The optical behaviors of this system reveal its suitability for the magneto-opto-electronic applications.

Statistical Analyses of Hydrophobic Interactions: A Mini-Review

DOE PAGES

Pratt, Lawrence R.; Chaudhari, Mangesh I.; Rempe, Susan B.

2016-07-14

Here this review focuses on the striking recent progress in solving for hydrophobic interactions between small inert molecules. We discuss several new understandings. First, the inverse temperature phenomenology of hydrophobic interactions, i.e., strengthening of hydrophobic bonds with increasing temperature, is decisively exhibited by hydrophobic interactions between atomic-scale hard sphere solutes in water. Second, inclusion of attractive interactions associated with atomic-size hydrophobic reference cases leads to substantial, nontrivial corrections to reference results for purely repulsive solutes. Hydrophobic bonds are weakened by adding solute dispersion forces to treatment of reference cases. The classic statistical mechanical theory for those corrections is not accuratemore » in this application, but molecular quasi-chemical theory shows promise. Lastly, because of the masking roles of excluded volume and attractive interactions, comparisons that do not discriminate the different possibilities face an interpretive danger.« less

Low temperatures shear viscosity of a two-component dipolar Fermi gas with unequal population

NASA Astrophysics Data System (ADS)

Darsheshdar, E.; Yavari, H.; Zangeneh, Z.

2016-07-01

By using the Green's functions method and linear response theory we calculate the shear viscosity of a two-component dipolar Fermi gas with population imbalance (spin polarized) in the low temperatures limit. In the strong-coupling Bose-Einstein condensation (BEC) region where a Feshbach resonance gives rise to tightly bound dimer molecules, a spin-polarized Fermi superfluid reduces to a simple Bose-Fermi mixture of Bose-condensed dimers and the leftover unpaired fermions (atoms). The interactions between dimer-atom, dimer-dimer, and atom-atom take into account to the viscous relaxation time (τη) . By evaluating the self-energies in the ladder approximation we determine the relaxation times due to dimer-atom (τDA) , dimer-dimer (τcDD ,τdDD) , and atom-atom (τAA) interactions. We will show that relaxation rates due to these interactions τDA-1 ,τcDD-1, τdDD-1, and τAA-1 have T2, T4, e - E /kB T (E is the spectrum of the dimer atoms), and T 3 / 2 behavior respectively in the low temperature limit (T → 0) and consequently, the atom-atom interaction plays the dominant role in the shear viscosity in this rang of temperatures. For small polarization (τDA ,τAA ≫τcDD ,τdDD), the low temperatures shear viscosity is determined by contact interaction between dimers and the shear viscosity varies as T-5 which has the same behavior as the viscosity of other superfluid systems such as superfluid neutron stars, and liquid helium.

Non-universal bound states of two identical heavy fermions and one light particle

NASA Astrophysics Data System (ADS)

Safavi, Arghavan; Rittenhouse, Seth; Blume, Dorte; Sadeghpour, Hossein

2013-05-01

We study a system of two identical heavy fermions of mass M and light particle of mass m. The interspecies interaction is modeled using a short-range two-body potential with positive s-wave scattering length. We impose a short-range boundary condition on the logarithmic derivative of the hyperradial wavefunction and show that, in the regime where Efimov states are absent, a non-universal three-body state ``cuts through'' the universal three-body states previously described by Kartavtsev and Malykh [O. I. Kartavtsev and A. V. Malykh, J. Phys. B 40, 1429 (2007)]. We study the effect of the non-universal state on the behavior of the universal states and use a simple quantum defect theory, utilizing hyperspherical coordinates, to explain the existence of the non-universal state. An empirical two-state model is employed to quantify the coupling of the non-universal state to the universal states. This work was supported by NSF through a grant for the Institute for Theoretical Atomic, Molecular and Optical Physics at Harvard University and Smithsonian Astrophysical Observatory and through grant PHY-1205443.

Veselago focusing of anisotropic massless Dirac fermions

NASA Astrophysics Data System (ADS)

Zhang, Shu-Hui; Yang, Wen; Peeters, F. M.

2018-05-01

Massless Dirac fermions (MDFs) emerge as quasiparticles in various novel materials such as graphene and topological insulators, and they exhibit several intriguing properties, of which Veselago focusing is an outstanding example with a lot of possible applications. However, up to now Veselago focusing merely occurred in p-n junction devices based on the isotropic MDF, which lacks the tunability needed for realistic applications. Here, motivated by the emergence of novel Dirac materials, we investigate the propagation behaviors of anisotropic MDFs in such a p-n junction structure. By projecting the Hamiltonian of the anisotropic MDF to that of the isotropic MDF and deriving an exact analytical expression for the propagator, precise Veselago focusing is demonstrated without the need for mirror symmetry of the electron source and its focusing image. We show a tunable focusing position that can be used in a device to probe masked atom-scale defects. This study provides an innovative concept to realize Veselago focusing relevant for potential applications, and it paves the way for the design of novel electron optics devices by exploiting the anisotropic MDF.

Investigation of a driven fermionic system and detecting chiral edge modes in an optical lattice

NASA Astrophysics Data System (ADS)

Görg, Frederik; Messer, Michael; Jotzu, Gregor; Sandholzer, Kilian; Desbuquois, Rémi; Goldman, Nathan; Esslinger, Tilman

2017-04-01

Periodically driven systems of ultracold fermions in optical lattices allow to implement a large variety of effective Hamiltonians through Floquet engineering. An important question is whether this method can be extended to interacting systems. We investigate driven two-body systems in an array of double wells and measure the double occupancy and the spin-spin correlator in the large frequency limit and when driving resonantly to an energy scale of the underlying static Hamiltonian. We analyze whether the emerging states of the driven system can be adiabatically connected to states in the unshaken lattice. In addition, we measure the amplitude of the micromotion which describes the short time dynamics of the system and compare it directly to theory. In another context we propose a method to create topological interfaces and detect chiral edge modes in a two dimensional optical lattice. We illustrate this through an optical lattice realization of the Haldane model for cold atoms, where an additional spatially-varying lattice potential induces distinct topological phases in separated regions of space.

Chiral anomaly and anomalous finite-size conductivity in graphene

NASA Astrophysics Data System (ADS)

Shen, Shun-Qing; Li, Chang-An; Niu, Qian

2017-09-01

Graphene is a monolayer of carbon atoms packed into a hexagon lattice to host two spin degenerate pairs of massless two-dimensional Dirac fermions with different chirality. It is known that the existence of non-zero electric polarization in reduced momentum space which is associated with a hidden chiral symmetry will lead to the zero-energy flat band of a zigzag nanoribbon and some anomalous transport properties. Here it is proposed that the Adler-Bell-Jackiw chiral anomaly or non-conservation of chiral charges of Dirac fermions at different valleys can be realized in a confined ribbon of finite width, even in the absence of a magnetic field. In the laterally diffusive regime, the finite-size correction to conductivity is always positive and is inversely proportional to the square of the lateral dimension W, which is different from the finite-size correction inversely proportional to W from the boundary modes. This anomalous finite-size conductivity reveals the signature of the chiral anomaly in graphene, and it is measurable experimentally. This finding provides an alternative platform to explore the purely quantum mechanical effect in graphene.

Magnons in a honeycomb ferromagnet

NASA Astrophysics Data System (ADS)

Banerjee, Saikat

The original discovery of the Dirac electron dispersion in graphene led naturally to the question of Dirac cone stability with respect to interactions, and the Coulomb interaction between electrons was shown to induce a logarithmic renormalization of the Dirac dispersion. With the rapid expansion of the list of Dirac fermion compounds, the concept of bosonic Dirac materials has emerged. At the single particle level, these materials closely resemble the fermionic counterparts. However, the changed particle statistics affects the stability of Dirac cones differently. Here we study the effect of interactions focusing on the honeycomb ferromagnet - where the quasi-particles are magnetic spin waves (magnons). We demonstrate that magnon-magnon interactions lead to a significant renormalization of the bare band structure. We also address the question of the edge and surface states for a finite system. We applied these results to ferromagnetic CrBr3, where the Cr3+ atoms are arranged in weakly coupled honeycomb layers. Our theory qualitatively accounts for the unexplained anomalies in neutron scattering data from 40 years ago for CrBr3 and hereby expand the theory of ferromagnets beyond the standard Dyson theory.

Quantum measurement-induced antiferromagnetic order and density modulations in ultracold Fermi gases in optical lattices

NASA Astrophysics Data System (ADS)

Mazzucchi, Gabriel; Caballero-Benitez, Santiago F.; Mekhov, Igor B.

2016-08-01

Ultracold atomic systems offer a unique tool for understanding behavior of matter in the quantum degenerate regime, promising studies of a vast range of phenomena covering many disciplines from condensed matter to quantum information and particle physics. Coupling these systems to quantized light fields opens further possibilities of observing delicate effects typical of quantum optics in the context of strongly correlated systems. Measurement backaction is one of the most funda- mental manifestations of quantum mechanics and it is at the core of many famous quantum optics experiments. Here we show that quantum backaction of weak measurement can be used for tailoring long-range correlations of ultracold fermions, realizing quantum states with spatial modulations of the density and magnetization, thus overcoming usual requirement for a strong interatomic interactions. We propose detection schemes for implementing antiferromagnetic states and density waves. We demonstrate that such long-range correlations cannot be realized with local addressing, and they are a consequence of the competition between global but spatially structured backaction of weak quantum measurement and unitary dynamics of fermions.

Intensity-modulated polarizabilities and magic trapping of alkali-metal and divalent atoms in infrared optical lattices

NASA Astrophysics Data System (ADS)

Topcu, Turker; Derevianko, Andrei

2014-05-01

Long range interactions between neutral Rydberg atoms has emerged as a potential means for implementing quantum logical gates. These experiments utilize hyperfine manifold of ground state atoms to act as a qubit basis, while exploiting the Rydberg blockade mechanism to mediate conditional quantum logic. The necessity for overcoming several sources of decoherence makes magic wavelength trapping in optical lattices an indispensable tool for gate experiments. The common wisdom is that atoms in Rydberg states see trapping potentials that are essentially that of a free electron, and can only be trapped at laser intensity minima. We show that although the polarizability of a Rydberg state is always negative, the optical potential can be both attractive or repulsive at long wavelengths (up to ~104 nm). This opens up the possibility of magic trapping Rydberg states with ground state atoms in optical lattices, thereby eliminating the necessity to turn off trapping fields during gate operations. Because the wavelengths are near the CO2 laser band, the photon scattering and the ensuing motional heating is also reduced compared to conventional traps near low lying resonances, alleviating an important source of decoherence. This work was supported by the National Science Foundation (NSF) Grant No. PHY-1212482.

Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions.

PubMed

Chaudhari, Mangesh I; Rempe, Susan B; Asthagiri, D; Tan, L; Pratt, L R

2016-03-03

The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar-Ar rdfs considered pointwise, the numerical results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar-Ar rdfs permit evaluation of osmotic second virial coefficients B2. Those B2's also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B2 can change from positive to negative values with increasing temperatures. This is consistent with the puzzling suggestions of decades ago that B2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B2 becomes more attractive with increasing temperature.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.

The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. In this paper, we present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numericalmore » results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B 2. Those B 2’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B 2 can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B 2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B 2 becomes more attractive with increasing temperature.« less

Molecular theory and the effects of solute attractive forces on hydrophobic interactions

DOE PAGES

Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.; ...

2015-12-22

The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. In this paper, we present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numericalmore » results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B 2. Those B 2’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B 2 can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B 2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B 2 becomes more attractive with increasing temperature.« less

Solitonic excitations in collisions of superfluid nuclei a qualitatively new phenomenon distinct from the Josephson effect

NASA Astrophysics Data System (ADS)

Sekizawa, Kazuyuki; Wlazłowski, Gabriel; Magierski, Piotr

2017-11-01

Recently, we have reported a novel role of pairing in low-energy heavy ion reactions at energies above the Coulomb barrier, which may have a detectable impact on reaction outcomes, such as the kinetic energy of fragments and the fusion cross section [arXiv:1611.10261, arXiv:1702.00069]. The phenomenon mimics the one studied experimentally with ultracold atomic gases, where two clouds of fermionic superfluids with different phases of the pairing fields are forced to merge, inducing various excitation modes of the pairing field. Although it originates from the phase difference of the pairing fields, the physics behind it is markedly different from the so-called Josephson effect. In this short contribution, we will briefly outline the results discussed in our recent papers and explain relations with the field of ultracold atomic gases.

Observation of three-component fermions in the topological semimetal molybdenum phosphide.

PubMed

Lv, B Q; Feng, Z-L; Xu, Q-N; Gao, X; Ma, J-Z; Kong, L-Y; Richard, P; Huang, Y-B; Strocov, V N; Fang, C; Weng, H-M; Shi, Y-G; Qian, T; Ding, H

2017-06-29

In quantum field theory, Lorentz invariance leads to three types of fermion-Dirac, Weyl and Majorana. Although the existence of Weyl and Majorana fermions as elementary particles in high-energy physics is debated, all three types of fermion have been proposed to exist as low-energy, long-wavelength quasiparticle excitations in condensed-matter systems. The existence of Dirac and Weyl fermions in condensed-matter systems has been confirmed experimentally, and that of Majorana fermions is supported by various experiments. However, in condensed-matter systems, fermions in crystals are constrained by the symmetries of the 230 crystal space groups rather than by Lorentz invariance, giving rise to the possibility of finding other types of fermionic excitation that have no counterparts in high-energy physics. Here we use angle-resolved photoemission spectroscopy to demonstrate the existence of a triply degenerate point in the electronic structure of crystalline molybdenum phosphide. Quasiparticle excitations near a triply degenerate point are three-component fermions, beyond the conventional Dirac-Weyl-Majorana classification, which attributes Dirac and Weyl fermions to four- and two-fold degenerate points, respectively. We also observe pairs of Weyl points in the bulk electronic structure of the crystal that coexist with the three-component fermions. This material thus represents a platform for studying the interplay between different types of fermions. Our experimental discovery opens up a way of exploring the new physics of unconventional fermions in condensed-matter systems.

Sulfur Atoms Adsorbed on Cu(100) at Low Coverage: Characterization and Stability against Complexation

DOE PAGES

Walen, Holly; Liu, Da-Jiang; Oh, Junepyo; ...

2017-08-22

By using scanning tunneling microscopy, we characterize the size and bias-dependent shape of sulfur atoms on Cu(100) at low coverage (below 0.1 monolayers) and low temperature (quenched from 300 to 5 K). Sulfur atoms populate the Cu(100) terraces more heavily than steps at low coverage, but as coverage approaches 0.1 monolayers, close-packed step edges become fully populated, with sulfur atoms occupying sites on top of the step. Density functional theory (DFT) corroborates the preferential population of terraces at low coverage as well as the step adsorption site. In experiment, small regions with p(2 × 2)-like atomic arrangements emerge on themore » terraces as sulfur coverage approaches 0.1 monolayer. Using DFT, a lattice gas model has been developed, and Monte Carlo simulations based on this model have been compared with the observed terrace configurations. A model containing eight pairwise interaction energies, all repulsive, gives qualitative agreement. Experiment shows that atomic adsorbed sulfur is the only species on Cu(100) up to a coverage of 0.09 monolayers. There are no Cu–S complexes. Conversely, prior work has shown that a Cu 2S 3 complex forms on Cu(111) under comparable conditions. On the basis of DFT, this difference can be attributed mainly to stronger adsorption of sulfur on Cu(100) as compared with Cu(111).« less

Sulfur Atoms Adsorbed on Cu(100) at Low Coverage: Characterization and Stability against Complexation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Walen, Holly; Liu, Da-Jiang; Oh, Junepyo

By using scanning tunneling microscopy, we characterize the size and bias-dependent shape of sulfur atoms on Cu(100) at low coverage (below 0.1 monolayers) and low temperature (quenched from 300 to 5 K). Sulfur atoms populate the Cu(100) terraces more heavily than steps at low coverage, but as coverage approaches 0.1 monolayers, close-packed step edges become fully populated, with sulfur atoms occupying sites on top of the step. Density functional theory (DFT) corroborates the preferential population of terraces at low coverage as well as the step adsorption site. In experiment, small regions with p(2 × 2)-like atomic arrangements emerge on themore » terraces as sulfur coverage approaches 0.1 monolayer. Using DFT, a lattice gas model has been developed, and Monte Carlo simulations based on this model have been compared with the observed terrace configurations. A model containing eight pairwise interaction energies, all repulsive, gives qualitative agreement. Experiment shows that atomic adsorbed sulfur is the only species on Cu(100) up to a coverage of 0.09 monolayers. There are no Cu–S complexes. Conversely, prior work has shown that a Cu 2S 3 complex forms on Cu(111) under comparable conditions. On the basis of DFT, this difference can be attributed mainly to stronger adsorption of sulfur on Cu(100) as compared with Cu(111).« less

Gay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent

NASA Astrophysics Data System (ADS)

Wu, Johnny; Zhen, Xia; Shen, Hujun; Li, Guohui; Ren, Pengyu

2011-10-01

A general, transferable coarse-grain (CG) framework based on the Gay-Berne potential and electrostatic point multipole expansion is presented for polypeptide simulations. The solvent effect is described by the Generalized Kirkwood theory. The CG model is calibrated using the results of all-atom simulations of model compounds in solution. Instead of matching the overall effective forces produced by atomic models, the fundamental intermolecular forces such as electrostatic, repulsion-dispersion, and solvation are represented explicitly at a CG level. We demonstrate that the CG alanine dipeptide model is able to reproduce quantitatively the conformational energy of all-atom force fields in both gas and solution phases, including the electrostatic and solvation components. Replica exchange molecular dynamics and microsecond dynamic simulations of polyalanine of 5 and 12 residues reveal that the CG polyalanines fold into "alpha helix" and "beta sheet" structures. The 5-residue polyalanine displays a substantial increase in the "beta strand" fraction relative to the 12-residue polyalanine. The detailed conformational distribution is compared with those reported from recent all-atom simulations and experiments. The results suggest that the new coarse-graining approach presented in this study has the potential to offer both accuracy and efficiency for biomolecular modeling.

Atomic resolution chemical bond analysis of oxygen in La2CuO4

NASA Astrophysics Data System (ADS)

Haruta, M.; Nagai, T.; Lugg, N. R.; Neish, M. J.; Nagao, M.; Kurashima, K.; Allen, L. J.; Mizoguchi, T.; Kimoto, K.

2013-08-01

The distorted CuO6 octahedron in La2CuO4 was studied using aberration-corrected scanning transmission electron microscopy at atomic resolution. The near-edge structure in the oxygen K-edge electron energy-loss spectrum was recorded as a function of the position of the electron probe. After background subtraction, the measured spectrum image was processed using a recently developed inversion process to remove the mixing of signals on the atomic columns due to elastic and thermal scattering. The spectra were then compared with first-principles band structure calculations based on the local-density approximation plus on-site Coulomb repulsion (LDA + U) approach. In this article, we describe in detail not only anisotropic chemical bonding of the oxygen 2p state with the Cu 3d state but also with the Cu 4p and La 5d/4f states. Furthermore, it was found that buckling of the CuO2 plane was also detectable at the atomic resolution oxygen K-edge. Lastly, it was found that the effects of core-hole in the O K-edge were strongly dependent on the nature of the local chemical bonding, in particular, whether it is ionic or covalent.

Reaction of hydrogen with Ag(111): binding states, minimum energy paths, and kinetics.

PubMed

Montoya, Alejandro; Schlunke, Anna; Haynes, Brian S

2006-08-31

The interaction of atomic and molecular hydrogen with the Ag(111) surface is studied using periodic density functional total-energy calculations. This paper focuses on the site preference for adsorption, ordered structures, and energy barriers for H diffusion and H recombination. Chemisorbed H atoms are unstable with respect to the H(2) molecule in all adsorption sites below monolayer coverage. The three-hollow sites are energetically the most favorable for H chemisorption. The binding energy of H to the surface decreases slightly up to one monolayer, suggesting a small repulsive H-H interaction on nonadjacent sites. Subsurface and vacancy sites are energetically less favorable for H adsorption than on-top sites. Recombination of chemisorbed H atoms leads to the formation of gas-phase H(2) with no molecular chemisorbed state. Recombination is an exothermic process and occurs on the bridge site with a pronounced energy barrier. This energy barrier is significantly higher than that inferred from experimental temperature-programmed desorption (TPD) studies. However, there is significant permeability of H atoms through the recombination energy barrier at low temperatures, thus increasing the rate constant for H(2) desorption due to quantum tunneling effects, and improving the agreement between experiment and theory.

Detection of Antiferromagnetic Correlations in the Fermi-Hubbard Model

NASA Astrophysics Data System (ADS)

Hulet, Randall

2014-05-01

The Hubbard model, consisting of a cubic lattice with on-site interactions and kinetic energy arising from tunneling to nearest neighbors is a ``standard model'' of strongly correlated many-body physics, and it may also contain the essential ingredients of high-temperature superconductivity. While the Hamiltonian has only two terms it cannot be numerically solved for arbitrary density of spin-1/2 fermions due to exponential growth in the basis size. At a density of one spin-1/2 particle per site, however, the Hubbard model is known to exhibit antiferromagnetism at temperatures below the Néel temperature TN, a property shared by most of the undoped parent compounds of high-Tc superconductors. The realization of antiferromagnetism in a 3D optical lattice with atomic fermions has been impeded by the inability to attain sufficiently low temperatures. We have developed a method to perform evaporative cooling in a 3D cubic lattice by compensating the confinement envelope of the infrared optical lattice beams with blue-detuned laser beams. Evaporation can be controlled by the intensity of these non-retroreflected compensating beams. We observe significantly lower temperatures of a two-spin component gas of 6Li atoms in the lattice using this method. The cooling enables us to detect the development of short-range antiferromagnetic correlations using spin-sensitive Bragg scattering of light. Comparison with quantum Monte Carlo constrains the temperature in the lattice to 2-3 TN. We will discuss the prospects of attaining even lower temperatures with this method. Supported by DARPA/ARO, ONR, and NSF.

Bose and Fermi Gases of Ultracold Ytterbium in a Triangular Optical Lattice

NASA Astrophysics Data System (ADS)

Thobe, Alexander; Doerscher, Soeren; Hundt, Bastian; Kochanke, Andre; Becker, Christoph; Sengstock, Klaus

2013-05-01

Quantum gases of alkaline-earth like atoms such as Calcium, Strontium and Ytterbium (Yb) open up exciting new possibilities for the study of many body physics in optical lattices, ranging from SU(N) symmetric spin Hamiltonians to the Kondo Lattice Model. Here, we present experimental studies of ultracold bosonic and fermionic Yb quantum gases. Unlike other experiments studying ultracold alkaline earth-like atoms, we have implemented a 2D-MOT instead of a Zeeman slower as a source of cold atoms. From the 2D-MOT, operating on the broad 1S0 -->1P1 transtition, the atoms are directly loaded into the 3D-MOT operating on a narrow intercombination line. The atoms are then evaporatively cooled to quantum degeneracy in a crossed optical dipole trap. With this setup we routinely produce BECs and degenerate Fermi gases of different Yb isotopes. Moreover, we present first results on spectroscopy of an interacting fermi gas on the ultranarrow 1S0 -->3P0 clock transition in a magic wavelength optical lattice. In future experiments, this spectroscopy will serve as a versatile tool for interaction sensing and selective addressing of atoms in a wavelength tunable, state dependent, triangular optical lattice, which we are currently implementing. This work is supported by DFG within SFB 925 and GrK 1355, as well as EU FETOpen (iSense).

Electronic structure of the heavy-fermion caged compound Ce 3 Pd 20 X 6 ( X = Si, Ge ) studied by density functional theory and photoelectron spectroscopy

DOE PAGES

Yamaoka, Hitoshi; Schwier, Eike F.; Arita, Masashi; ...

2015-03-30

The electronic structure of Ce₃Pd₂₀X₆ (X = Si, Ge) has been studied using detailed density functional theory (DFT) calculations and high-resolution photoelectron spectroscopy (PES) measurements. The orbital decomposition of the electronic structure by DFT calculations indicates that Ce atoms at the (8c) site surrounded by 16 Pd atoms have a more localized nature and a tendency to be magnetic. Ce atoms in the (4a) site surrounded by 12 Pd and 6 X atoms, on the other, show only a negligible magnetic moment. In the photoemission valence-band spectra we observe a strong f⁰ (Ce⁴⁺) component with a small fraction of f¹more » (Ce³⁺) component. The spectral weight of f¹ component near the Fermi level Ce₃Pd₂₀Si₆ is stronger than that for Ce₃Pd₂₀Ge₆ at the 4d-4f resonance, suggesting stronger c-f hybridization in the former. This may hint to the origin of the large electronic specific coefficient of Ce₃Pd₂₀Si₆ compared to Ce₃Pd₂₀Ge₆.« less

Matter-wave propagation in optical lattices: geometrical and flat-band effects

DOE PAGES

Metcalf, Mekena; Chern, Gia-Wei; Di Ventra, Massimiliano; ...

2016-03-17

Here we report that the geometry of optical lattices can be engineered allowing the study of atomic transport along paths arranged in patterns that are otherwise difficult to probe in the solid state. A question feasible to atomic systems is related to the speed of propagation of matter-waves as a function of the lattice geometry. To address this issue, we have investigated theoretically the quantum transport of non-interacting and weakly-interacting ultracold fermionic atoms in several 2D optical lattice geometries. We find that the triangular lattice has a higher propagation velocity compared to the square lattice, and the cross-linked square latticemore » has an even faster propagation velocity. The increase results from the mixing of the momentum states which leads to different group velocities in quantum systems. Standard band theory provides an explanation and allows for a systematic way to search and design systems with controllable matter-wave propagation. Moreover, the presence of a flat band such as in a two-leg ladder geometry leads to a dynamical density discontinuity due to its localized atoms. Lastly, we discuss possible realizations of those dynamical phenomena.« less

Enhancing Kondo coupling in alkaline-earth-metal atomic gases with confinement-induced resonances in mixed dimensions

NASA Astrophysics Data System (ADS)

Cheng, Yanting; Zhang, Ren; Zhang, Peng; Zhai, Hui

2017-12-01

The Kondo effect describes the spin-exchange interaction between localized impurities and itinerant fermions. The ultracold alkaline-earth atomic gas provides a natural platform for quantum simulation of the Kondo model, utilizing its long-lived clock state and the nuclear-spin exchange interaction between clock state and ground state. One of the key issue now is whether the Kondo temperature can be high enough to be reached in current experiments, for which we have proposed to use transverse confinement to confine atoms into a one-dimensional tube and to use the confinement-induced resonance to enhance Kondo coupling. In this work, we further consider the (1 +0 ) -dimensional scattering problem when the clock state is further confined by an axial harmonic confinement. We show that this axial confinement for the clock-state atoms not only plays a role for localizing them, but can also act as an additional control knob to reach the confinement-induced resonance. We show that, in the presence of both the transverse and the axial confinements, the confinement-induced resonance can be reached in the practical conditions and the Kondo effect can be attainable in this system.

High-resolution studies of the Majorana atomic chain platform

NASA Astrophysics Data System (ADS)

Feldman, Benjamin E.; Randeria, Mallika T.; Li, Jian; Jeon, Sangjun; Xie, Yonglong; Wang, Zhijun; Drozdov, Ilya K.; Andrei Bernevig, B.; Yazdani, Ali

2017-03-01

Ordered assemblies of magnetic atoms on the surface of conventional superconductors can be used to engineer topological superconducting phases and realize Majorana fermion quasiparticles (MQPs) in a condensed matter setting. Recent experiments have shown that chains of Fe atoms on Pb generically have the required electronic characteristics to form a one-dimensional topological superconductor and have revealed spatially resolved signatures of localized MQPs at the ends of such chains. Here we report higher-resolution measurements of the same atomic chain system performed using a dilution refrigerator scanning tunnelling microscope (STM). With significantly better energy resolution than previous studies, we show that the zero-bias peak (ZBP) in Fe chains has no detectable splitting from hybridization with other states. The measurements also reveal that the ZBP exhibits a distinctive `double eye’ spatial pattern on nanometre length scales. Theoretically we show that this is a general consequence of STM measurements of MQPs with substantial spectral weight in the superconducting substrate, a conclusion further supported by measurements of Pb overlayers deposited on top of the Fe chains. Finally, we report experiments performed with superconducting tips in search of the particle-hole symmetric MQP signature expected in such measurements.

Fermion number of twisted kinks in the NJL2 model revisited

NASA Astrophysics Data System (ADS)

Thies, Michael

2018-03-01

As a consequence of axial current conservation, fermions cannot be bound in localized lumps in the massless Nambu-Jona-Lasinio model. In the case of twisted kinks, this manifests itself in a cancellation between the valence fermion density and the fermion density induced in the Dirac sea. To attribute the correct fermion number to these bound states requires an infrared regularization. Recently, this has been achieved by introducing a bare fermion mass, at least in the nonrelativistic regime of small twist angles and fermion numbers. Here, we propose a simpler regularization using a finite box which preserves integrability and can be applied at any twist angle. A consistent and physically plausible assignment of fermion number to all twisted kinks emerges.

Molecular Theory and Simulation of Water-Oil Contacts

NASA Astrophysics Data System (ADS)

Tan, Liang

The statistical mechanical theory of hydrophobic interactions was initiated decades ago for purely repulsive hydrophobic species, in fact, originally for hard-sphere solutes in liquid water. Systems which treat only repulsive solute-water interactions obviously differ from the real world situation. The issue of the changes to be expected from inclusion of realistic attractive solute-water interactions has been of specific interest also for decades. We consider the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions. The principal result of LMF theory is outlined, then tested by obtaining radial distribution functions (rdfs) for Ar atoms in water, with and without attractive interactions distinguished by the Weeks-Chandler-Andersen (WCA) separation. Change from purely repulsive atomic solute interactions to include realistic attractive interactions substantially diminishes the strength of hydrophobic bonds. Since attractions make a big contribution to hydrophobic interactions, Pratt-Chandler theory, which did not include attractions, should not be naively compared to computer simulation results with general physical interactions, including attractions. Lack of general appreciation of this point has lead to mistaken comparisons throughout the history of this subject. The rdfs permit evaluation of osmotic second virial coefficients B2. Those B 2 are consistent with the conclusion that incorporation of attractive interactions leads to more positive (repulsive) values. In all cases here, B2 becomes more attractive with increasing temperature below T = 360K, the so-call inverse temperature behavior. In 2010, the Gulf of Mexico Macondo well (Deepwater Horizon) oil spill focused the attention of the world on water-oil phase equilibrium. In response to the disaster, chemical dispersants were applied to break oil slicks into droplets and thus to avoid large-scale fouling of beaches and to speed up biodegradation. Eventually the dispersant COREXIT 9500 was used predominantly in responding to this accident. The formulation of COREXIT dispersants is somewhat complicated and the various constituents (and their interactions) deserve exhaustive study. Here we focus on sorbitan monooleate (SPAN80), one important component of COREXIT 9500, and we investigate its behavior in oil-water-surfactant systems. Extensive all-atom molecular dynamics calculations on the water-squalane interface for nine different loadings with SPAN80, at T = 300K, are analyzed for the surface tension equation of state, desorption free energy profiles as they depend on loading, and to evaluate escape times for absorbed SPAN80 into the bulk phases. These results suggest that loading only weakly affects accommodation of a SPAN80 molecule by this squalane-water interface. Specifically, the surface tension equation of state is simple from conditions of low loading (high tension) to high loading (lower tension) studied, and the desorption free energy profiles are weakly dependent on loading here. The perpendicular motion of the centroid of the SPAN80 head-group ring is well-described by a diffusional model near the minimum of the desorption free energy profile. Lateral diffusional motion is weakly dependent on loading. Escape times evaluated on the basis of a diffusional model and the desorption free energies are 0.07 s (into the squalane) and 300 h (into the water). The latter value is consistent with irreversible absorption observed by related experimental work.

Quantum singularities in (2+1) dimensional matter coupled black hole spacetimes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Unver, O.; Gurtug, O.

2010-10-15

Quantum singularities considered in the 3D Banados-Teitelboim-Zanelli (BTZ) spacetime by Pitelli and Letelier [Phys. Rev. D 77, 124030 (2008)] is extended to charged BTZ and 3D Einstein-Maxwell-dilaton gravity spacetimes. The occurrence of naked singularities in the Einstein-Maxwell extension of the BTZ spacetime both in linear and nonlinear electrodynamics as well as in the Einstein-Maxwell-dilaton gravity spacetimes are analyzed with the quantum test fields obeying the Klein-Gordon and Dirac equations. We show that with the inclusion of the matter fields, the conical geometry near r=0 is removed and restricted classes of solutions are admitted for the Klein-Gordon and Dirac equations. Hence,more » the classical central singularity at r=0 turns out to be quantum mechanically singular for quantum particles obeying the Klein-Gordon equation but nonsingular for fermions obeying the Dirac equation. Explicit calculations reveal that the occurrence of the timelike naked singularities in the considered spacetimes does not violate the cosmic censorship hypothesis as far as the Dirac fields are concerned. The role of horizons that clothes the singularity in the black hole cases is replaced by repulsive potential barrier against the propagation of Dirac fields.« less

Coherence lengths for three-dimensional superconductors in the BCS-Bose picture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carter, R.M.; Casas, M.; Getino, J.M.

1995-12-01

Following an approach similar to that of Miyake or Randeria, Duan, and Shieh in two dimensions, we study a three-dimensional many-fermion gas at zero temperature interacting via some short-ranged two-body potential. To accommodate a possible singularity (e.g., the Coulomb repulsion) in the interaction, the potential is eliminated in favor of the two-body scattering {ital t}-matrix, the low-energy form of which is expressible in terms of the {ital s}-wave scattering length {ital a}{sub {ital s}}. The BCS gap equation for {ital s}-wave pairing is then solved simultaneously with the number equation in order to self-consistently obtain the zero-temperature BCS gap {Delta}more » as well as the chemical potential {mu} as functions of the dimensionless coupling variable {lambda}{equivalent_to}{ital k}{sub {ital F}}{ital a}{sub {ital s}}, where {ital k}{sub {ital F}} is the Fermi momentum. Results are valid for arbitrary coupling strength, and in the weak coupling limit reproduce the standard BCS results. Finally, root-mean-square pair sizes are obtained as a function of {lambda} and compared with experimental values.« less

Pairing in half-filled Landau level

NASA Astrophysics Data System (ADS)

Wang, Zhiqiang; Mandal, Ipsita; Chung, Suk Bum; Chakravarty, Sudip

2015-03-01

Pairing of composite fermions in half-filled Landau level state is reexamined by solving the BCS gap equation with full frequency dependent current-current interactions. Our results show that there can be a continuous transition from the Halperin-Lee-Read state to a chiral odd angular momentum Cooper pair state for short-range contact interaction. This is at odds with the previously established conclusion of first order pairing transition, in which the low frequency effective interaction was assumed for the entire frequency range. We find that even if the low frequency effective interaction is repulsive, it is compensated by the high frequency regime, which is attractive. We construct the phase diagrams and show that l = 1 angular momentum channel is quite different from higher angular momentum channel l >= 3 . Remarkably, the full frequency dependent analysis applied to the bilayer Hall system with a total filling fraction ν =1/2 +1/2 is quantitatively changed from the previously established results but not qualitatively. This work was supported by US NSF under the Grant DMR-1004520, the funds from the David S. Saxon Presidential Chair at UCLA(37952), and by the Institute for Basic Science in Korea through the Young Scientist grant (5199-2014003).

Observation of three-component fermions in the topological semimetal molybdenum phosphide

NASA Astrophysics Data System (ADS)

Lv, B. Q.; Feng, Z.-L.; Xu, Q.-N.; Gao, X.; Ma, J.-Z.; Kong, L.-Y.; Richard, P.; Huang, Y.-B.; Strocov, V. N.; Fang, C.; Weng, H.-M.; Shi, Y.-G.; Qian, T.; Ding, H.

2017-06-01

In quantum field theory, Lorentz invariance leads to three types of fermion—Dirac, Weyl and Majorana. Although the existence of Weyl and Majorana fermions as elementary particles in high-energy physics is debated, all three types of fermion have been proposed to exist as low-energy, long-wavelength quasiparticle excitations in condensed-matter systems. The existence of Dirac and Weyl fermions in condensed-matter systems has been confirmed experimentally, and that of Majorana fermions is supported by various experiments. However, in condensed-matter systems, fermions in crystals are constrained by the symmetries of the 230 crystal space groups rather than by Lorentz invariance, giving rise to the possibility of finding other types of fermionic excitation that have no counterparts in high-energy physics. Here we use angle-resolved photoemission spectroscopy to demonstrate the existence of a triply degenerate point in the electronic structure of crystalline molybdenum phosphide. Quasiparticle excitations near a triply degenerate point are three-component fermions, beyond the conventional Dirac-Weyl-Majorana classification, which attributes Dirac and Weyl fermions to four- and two-fold degenerate points, respectively. We also observe pairs of Weyl points in the bulk electronic structure of the crystal that coexist with the three-component fermions. This material thus represents a platform for studying the interplay between different types of fermions. Our experimental discovery opens up a way of exploring the new physics of unconventional fermions in condensed-matter systems.

Non-Abelian statistics of vortices with non-Abelian Dirac fermions.

PubMed

Yasui, Shigehiro; Hirono, Yuji; Itakura, Kazunori; Nitta, Muneto

2013-05-01

We extend our previous analysis on the exchange statistics of vortices having a single Dirac fermion trapped in each core to the case where vortices trap two Dirac fermions with U(2) symmetry. Such a system of vortices with non-Abelian Dirac fermions appears in color superconductors at extremely high densities and in supersymmetric QCD. We show that the exchange of two vortices having doublet Dirac fermions in each core is expressed by non-Abelian representations of a braid group, which is explicitly verified in the matrix representation of the exchange operators when the number of vortices is up to four. We find that the result contains the matrices previously obtained for the vortices with a single Dirac fermion in each core as a special case. The whole braid group does not immediately imply non-Abelian statistics of identical particles because it also contains exchanges between vortices with different numbers of Dirac fermions. However, we find that it does contain, as its subgroup, genuine non-Abelian statistics for the exchange of the identical particles, that is, vortices with the same number of Dirac fermions. This result is surprising compared with conventional understanding because all Dirac fermions are defined locally at each vortex, unlike the case of Majorana fermions for which Dirac fermions are defined nonlocally by Majorana fermions located at two spatially separated vortices.

The Study of the Successive Metal-Ligand Binding Energies for Fe(sup +), Fe(sup -), V(sup +) and Co(sup +)

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Maitre, Philippe; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The successive binding energies of CO and H2O to Fe(sup +), CO to Fe(sup -), and H2 to Co(sup +) and V(sup +) are presented. Overall the computed results are in good agreement with experiment. The trends in binding energies are analyzed in terms of metal to ligand donation, ligand to metal donation, ligand-ligand repulsion, and changes in the metal atom, such as hybridization, promotion, and spin multiplicity. The geometry and vibrational frequencies are also shown to be directly affected by these effects.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, L. W.; Franceschetti, A.; Zunger, A.

We have developed a "linear combination of bulk bands" method that permits atomistic, pseudopotential electronic structure calculations for .apprx.10(sup6) atom nanostructures. Application to (GaAs)n/A1As)n (001) superlattices (SL's) reveals even-odd oscillations in the ..Gamma..-X coupling magnitude Vrx(n), which vanishes for n = odd, even for abrupt and segregated SL's, respectively. Surprisingly, in contrast with recent expectations, OD quantum dots are found here to have a smaller ..Gamma..-X coupling than equivalent 2D SL's. Our analysis shows that for large quantum dots this is largely due to the existence of level repulsion from many X states.

Speeding up local correlation methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kats, Daniel

2014-12-28

We present two techniques that can substantially speed up the local correlation methods. The first one allows one to avoid the expensive transformation of the electron-repulsion integrals from atomic orbitals to virtual space. The second one introduces an algorithm for the residual equations in the local perturbative treatment that, in contrast to the standard scheme, does not require holding the amplitudes or residuals in memory. It is shown that even an interpreter-based implementation of the proposed algorithm in the context of local MP2 method is faster and requires less memory than the highly optimized variants of conventional algorithms.

Magnetic anisotropy in nickel complexes as determined by combined magnetic susceptibility/magnetization/theoretical studies

NASA Astrophysics Data System (ADS)

Mašlejová, Anna; Boča, Roman; Dlháň, L.'ubor; Herchel, Radovan

2004-05-01

The zero-field splitting in nickel(II) complexes was modeled by considering all relevant operators (electron repulsion, crystal-field, spin-orbit coupling, orbital-Zeeman, and spin-Zeeman) in the complete basis set spanned by d n-atomic terms. D-values between weak and strong crystal field limits were evaluated from the crystal-field multiplets as well as using the spin Hamiltonian formalism. Importance of the anisotropic orbital reduction factors is discussed and exemplified by D/hc=-22 cm-1 as subtracted from magnetic data for [Ni(imidazole) 4(acetate) 2] complex.

Inclusion of Theta(12) dependence in the Coulomb-dipole theory of the ionization threshold

NASA Technical Reports Server (NTRS)

Srivastava, M. K.; Temkin, A.

1991-01-01

The Coulomb-dipole (CD) theory of the electron-atom impact-ionization threshold law is extended to include the full electronic repulsion. It is found that the threshold law is altered to a form in contrast to the previous angular-independent model. A second energy regime, is also identified wherein the 'threshold' law reverts to its angle-independent form. In the final part of the paper the dipole parameter is estimated to be about 28. This yields numerical estimates of E(a) = about 0.0003 and E(b) = about 0.25 eV.

Fermion number anomaly with the fluffy mirror fermion

NASA Astrophysics Data System (ADS)

Okumura, Ken-ichi; Suzuki, Hiroshi

2016-12-01

Quite recently, Grabowska and Kaplan presented a 4-dimensional lattice formulation of chiral gauge theories based on the chiral overlap operator. We study this formulation from the perspective of the fermion number anomaly and possible associated phenomenology. A simple argument shows that the consistency of the formulation implies that the fermion with the opposite chirality to the physical one, the "fluffy mirror fermion" or "fluff", suffers from the fermion number anomaly in the same magnitude (with the opposite sign) as the physical fermion. This immediately shows that if at least one of the fluff quarks is massless, the formulation provides a simple viable solution to the strong CP problem. Also, if the fluff interacts with gravity essentially in the same way as the physical fermion, the formulation can realize the asymmetric dark matter scenario.

State sum constructions of spin-TFTs and string net constructions of fermionic phases of matter

DOE PAGES

Bhardwaj, Lakshya; Gaiotto, Davide; Kapustin, Anton

2017-04-18

It is possible to describe fermionic phases of matter and spin-topological field theories in 2+1d in terms of bosonic “shadow” theories, which are obtained from the original theory by “gauging fermionic parity”. Furthemore, the fermionic/spin theories are recovered from their shadow by a process of fermionic anyon condensation: gauging a one-form symmetry generated by quasi-particles with fermionic statistics. We apply the formalism to theories which admit gapped boundary conditions. We obtain Turaev-Viro-like and Levin-Wen-like constructions of fermionic phases of matter. Here, we describe the group structure of fermionic SPT phases protected by Z 2f × G. The quaternion group makesmore » a surprise appearance.« less

MSW-resonant fermion mixing during reheating

NASA Astrophysics Data System (ADS)

Kanai, Tsuneto; Tsujikawa, Shinji

2003-10-01

We study the dynamics of reheating in which an inflaton field couples two flavor fermions through Yukawa-couplings. When two fermions have a mixing term with a constant coupling, we show that the Mikheyev-Smirnov-Wolfenstein (MSW)-type resonance emerges due to a time-dependent background in addition to the standard fermion creation via parametric resonance. This MSW resonance not only alters the number densities of fermions generated by a preheating process but also can lead to the larger energy transfer from the inflaton to fermions. Our mechanism can provide additional source terms for the creation of superheavy fermions which may be relevant for the leptogenesis scenario.

Kinetic energy partition method applied to ground state helium-like atoms.

PubMed

Chen, Yu-Hsin; Chao, Sheng D

2017-03-28

We have used the recently developed kinetic energy partition (KEP) method to solve the quantum eigenvalue problems for helium-like atoms and obtain precise ground state energies and wave-functions. The key to treating properly the electron-electron (repulsive) Coulomb potential energies for the KEP method to be applied is to introduce a "negative mass" term into the partitioned kinetic energy. A Hartree-like product wave-function from the subsystem wave-functions is used to form the initial trial function, and the variational search for the optimized adiabatic parameters leads to a precise ground state energy. This new approach sheds new light on the all-important problem of solving many-electron Schrödinger equations and hopefully opens a new way to predictive quantum chemistry. The results presented here give very promising evidence that an effective one-electron model can be used to represent a many-electron system, in the spirit of density functional theory.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Vleet, Mary J.; Misquitta, Alston J.; Stone, Anthony J.

Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones or Born-Mayer forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of inter-molecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater-ISA methodology yields a more accurate, transferable, andmore » robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born-Mayer approaches. Lastly, we show how this methodology can be adapted to yield the standard Born-Mayer functional form while still retaining many of the advantages of the Slater-ISA approach.« less

Superfluid state of atomic 6Li in a magnetic trap

NASA Astrophysics Data System (ADS)

Houbiers, M.; Ferwerda, R.; Stoof, H. T. C.; McAlexander, W. I.; Sackett, C. A.; Hulet, R. G.

1997-12-01

We report on a study of the superfluid state of spin-polarized atomic 6Li confined in a magnetic trap. Density profiles of this degenerate Fermi gas and the spatial distribution of the BCS order parameter are calculated in the local-density approximation. The critical temperature is determined as a function of the number of particles in the trap. Furthermore, we consider the mechanical stability of an interacting two-component Fermi gas, in the case of both attractive and repulsive interatomic interactions. For spin-polarized 6Li we also calculate the decay rate of the gas and show that within the mechanically stable regime of phase space, the lifetime is long enough to perform experiments on the gas below and above the critical temperature if a bias magnetic field of about 5 T is applied. Moreover, we propose that a measurement of the decay rate of the system might signal the presence of the superfluid state.

Casimir-Polder shifts on quantum levitation states

NASA Astrophysics Data System (ADS)

Crépin, P.-P.; Dufour, G.; Guérout, R.; Lambrecht, A.; Reynaud, S.

2017-03-01

An ultracold atom above a horizontal mirror experiences quantum reflection from the attractive Casimir-Polder interaction, which holds it against gravity and leads to quantum levitation states. We analyze this system by using a Liouville transformation of the Schrödinger equation and a Langer coordinate adapted to problems with a classical turning point. Reflection on the Casimir-Polder attractive well is replaced by reflection on a repulsive wall, and the problem is then viewed as an ultracold atom trapped inside a cavity with gravity and Casimir-Polder potentials acting, respectively, as top and bottom mirrors. We calculate numerically Casimir-Polder shifts of the energies of the cavity resonances and propose an approximate treatment which is precise enough to discuss spectroscopy experiments aimed at tests of the weak-equivalence principle on antihydrogen. We also discuss the lifetimes by calculating complex energies associated with cavity resonances.

Expansion and internal friction in unfolded protein chain.

PubMed

Yasin, U Mahammad; Sashi, Pulikallu; Bhuyan, Abani K

2013-10-10

Similarities in global properties of homopolymers and unfolded proteins provide approaches to mechanistic description of protein folding. Here, hydrodynamic properties and relaxation rates of the unfolded state of carbonmonoxide-liganded cytochrome c (cyt-CO) have been measured using nuclear magnetic resonance and laser photolysis methods. Hydrodynamic radius of the unfolded chain gradually increases as the solvent turns increasingly better, consistent with theory. Curiously, however, the rate of intrachain contact formation also increases with an increasing denaturant concentration, which, by Szabo, Schulten, and Schulten theory for the rate of intramolecular contact formation in a Gaussian polymer, indicates growing intramolecular diffusion. It is argued that diminishing nonbonded atom interactions with increasing denaturant reduces internal friction and, thus, increases the rate of polypeptide relaxation. Qualitative scaling of the extent of unfolding with nonbonded repulsions allows for description of internal friction by a phenomenological model. The degree of nonbonded atom interactions largely determines the extent of internal friction.

Self-Bound Quantum Droplets of Atomic Mixtures in Free Space

NASA Astrophysics Data System (ADS)

Semeghini, G.; Ferioli, G.; Masi, L.; Mazzinghi, C.; Wolswijk, L.; Minardi, F.; Modugno, M.; Modugno, G.; Inguscio, M.; Fattori, M.

2018-06-01

Self-bound quantum droplets are a newly discovered phase in the context of ultracold atoms. In this Letter, we report their experimental realization following the original proposal by Petrov [Phys. Rev. Lett. 115, 155302 (2015), 10.1103/PhysRevLett.115.155302], using an attractive bosonic mixture. In this system, spherical droplets form due to the balance of competing attractive and repulsive forces, provided by the mean-field energy close to the collapse threshold and the first-order correction due to quantum fluctuations. Thanks to an optical levitating potential with negligible residual confinement, we observe self-bound droplets in free space, and we characterize the conditions for their formation as well as their size and composition. This work sets the stage for future studies on quantum droplets, from the measurement of their peculiar excitation spectrum to the exploration of their superfluid nature.

Photodissociation dynamics of the methyl perthiyl radical at 248 and 193 nm using fast-beam photofragment translational spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harrison, Aaron W.; Ryazanov, Mikhail; Sullivan, Erin N.

2016-07-14

The photodissociation dynamics of the methyl perthiyl radical (CH{sub 3}SS) have been investigated using fast-beam coincidence translational spectroscopy. Methyl perthiyl radicals were produced by photodetachment of the CH{sub 3}SS{sup −} anion followed by photodissociation at 248 nm (5.0 eV) and 193 nm (6.4 eV). Photofragment mass distributions and translational energy distributions were measured at each dissociation wavelength. Experimental results show S atom loss as the dominant (96%) dissociation channel at 248 nm with a near parallel, anisotropic angular distribution and translational energy peaking near the maximal energy available to ground state CH{sub 3}S and S fragments, indicating that the dissociationmore » occurs along a repulsive excited state. At 193 nm, S atom loss remains the major fragmentation channel, although S{sub 2} loss becomes more competitive and constitutes 32% of the fragmentation. The translational energy distributions for both channels are very broad at this wavelength, suggesting the formation of the S{sub 2} and S atom products in several excited electronic states.« less

Strong influence of coadsorbate interaction on CO desorption dynamics on Ru(0001) probed by ultrafast x-ray spectroscopy and ab initio simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xin, H.; LaRue, J.; Oberg, H.

2015-04-16

We show that coadsorbed oxygen atoms have a dramatic influence on the CO desorption dynamics from Ru(0001). In contrast to the precursor-mediated desorption mechanism on Ru(0001), the presence of surface oxygen modifies the electronic structure of Ru atoms such that CO desorption occurs predominantly via the direct pathway. This phenomenon is directly observed in an ultrafast pump-probe experiment using a soft x-ray free-electron laser to monitor the dynamic evolution of the valence electronic structure of the surface species. This is supported with the potential of mean force along the CO desorption path obtained from density-functional theory calculations. Charge density distributionmore » and frozen-orbital analysis suggest that the oxygen-induced reduction of the Pauli repulsion, and consequent increase of the dative interaction between the CO 5σ and the charged Ru atom, is the electronic origin of the distinct desorption dynamics. Ab initio molecular dynamics simulations of CO desorption from Ru(0001) and oxygen-coadsorbed Ru(0001) provide further insights into the surface bond-breaking process.« less

Anisotropic Weyl fermions from the quasiparticle excitation spectrum of a 3D Fulde-Ferrell superfluid.

PubMed

Xu, Yong; Chu, Rui-Lin; Zhang, Chuanwei

2014-04-04

Weyl fermions, first proposed for describing massless chiral Dirac fermions in particle physics, have not been observed yet in experiments. Recently, much effort has been devoted to explore Weyl fermions around band touching points of single-particle energy dispersions in certain solid state materials (named Weyl semimetals), similar as graphene for Dirac fermions. Here we show that such Weyl semimetals also exist in the quasiparticle excitation spectrum of a three-dimensional spin-orbit-coupled Fulde-Ferrell superfluid. By varying Zeeman fields, the properties of Weyl fermions, such as their creation and annihilation, number and position, as well as anisotropic linear dispersions around band touching points, can be tuned. We study the manifestation of anisotropic Weyl fermions in sound speeds of Fulde-Ferrell fermionic superfluids, which are detectable in experiments.

Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levashov, V. A.

2016-03-07

It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids’ structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectorsmore » of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ{sub 1} ≥ λ{sub 2} ≥ λ{sub 3} ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ{sub 2}/λ{sub 1}) and (λ{sub 3}/λ{sub 2}) are essentially identical to each other in the liquids state. We also found that λ{sub 2} tends to be equal to the geometric average of λ{sub 1} and λ{sub 3}. In our view, correlations between the eigenvalues may represent “the Poisson ratio effect” at the atomic scale.« less

Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors.

PubMed

Levashov, V A

2016-03-07

It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids' structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ1 ≥ λ2 ≥ λ3 ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ2/λ1) and (λ3/λ2) are essentially identical to each other in the liquids state. We also found that λ2 tends to be equal to the geometric average of λ1 and λ3. In our view, correlations between the eigenvalues may represent "the Poisson ratio effect" at the atomic scale.

Nucleon Isovector Pairing in Nuclei: Microscopic Approach, Boson Representation, and Collective Model

NASA Astrophysics Data System (ADS)

Jolos, R. V.; Kartavenko, V. G.; Kolganova, E. A.

2018-03-01

Nucleon pair correlations in atomic nuclei are analyzed within a nuclear microscopic model with residual isovector pairing forces. These are formulated in the boson representation of fermion operators whereby the collective mode of pair excitations can be isolated without restricting the size of the one-particle basis. This method allows one to analyze the fluctuations in the nonsuperfluid phase of nuclear matter, its phase transition to the superfluid phase, and strong pair correlations. The performance of the method is exemplified by numerical results for the nuclei in the vicinity of the doubly magic 56Ni nucleus.

Experimental reconstruction of the Berry curvature in a Floquet Bloch band

NASA Astrophysics Data System (ADS)

Fläschner, N.; Rem, B. S.; Tarnowski, M.; Vogel, D.; Lühmann, D.-S.; Sengstock, K.; Weitenberg, C.

2016-05-01

Topological properties lie at the heart of many fascinating phenomena in solid-state systems such as quantum Hall systems or Chern insulators. The topology of the bands can be captured by the distribution of Berry curvature, which describes the geometry of the eigenstates across the Brillouin zone. Using fermionic ultracold atoms in a hexagonal optical lattice, we engineered the Berry curvature of the Bloch bands using resonant driving and show a full momentum-resolved measurement of the ensuing Berry curvature. Our results pave the way to explore intriguing phases of matter with interactions in topological band structures.

The Exploration of Hot Nuclear Matter

NASA Astrophysics Data System (ADS)

Jacak, Barbara V.; Müller, Berndt

2012-07-01

When nuclear matter is heated beyond 2 trillion degrees, it becomes a strongly coupled plasma of quarks and gluons. Experiments using highly energetic collisions between heavy nuclei have revealed that this new state of matter is a nearly ideal, highly opaque liquid. A description based on string theory and black holes in five dimensions has made the quark-gluon plasma an archetypical strongly coupled quantum system. Open questions about the structure and theory of the quark-gluon plasma are under active investigation. Many of the insights are also relevant to ultracold fermionic atoms and strongly correlated condensed matter.

Strain-Induced Pseudomagnetic Fields in Twisted Graphene Nanoribbons

NASA Astrophysics Data System (ADS)

Zhang, Dong-Bo; Seifert, Gotthard; Chang, Kai

2014-03-01

We present, for the first time, an atomic-level and quantitative study of a strain-induced pseudomagnetic field in graphene nanoribbons with widths of hundreds of nanometers. We show that twisting strongly affects the band structures of graphene nanoribbons with arbitrary chirality and generates well-defined pseudo-Landau levels, which mimics the quantization of massive Dirac fermions in a magnetic field up to 160 T. Electrons are localized either at ribbon edges forming the edge current or at the ribbon center forming the snake orbit current, both being valley polarized. Our result paves the way for the design of new graphene-based nanoelectronics.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhardwaj, Lakshya; Gaiotto, Davide; Kapustin, Anton

It is possible to describe fermionic phases of matter and spin-topological field theories in 2+1d in terms of bosonic “shadow” theories, which are obtained from the original theory by “gauging fermionic parity”. Furthemore, the fermionic/spin theories are recovered from their shadow by a process of fermionic anyon condensation: gauging a one-form symmetry generated by quasi-particles with fermionic statistics. We apply the formalism to theories which admit gapped boundary conditions. We obtain Turaev-Viro-like and Levin-Wen-like constructions of fermionic phases of matter. Here, we describe the group structure of fermionic SPT phases protected by Z 2f × G. The quaternion group makesmore » a surprise appearance.« less

Fermion emission from a Julia-Zee dyon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blaer, A.S.; Christ, N.H.; Tang, J.

1982-04-15

A relationship is obtained between the S matrix for the charge-exchange scattering of a fermion by a Julia-Zee dyon and the flux of fermions emitted by the dyon when the mass of the fermions is sufficiently small. In the limit of a pointlike dyon, the required S-matrix elements are obtained in closed form and the corresponding fermion flux is computed explicitly.

Observation of Landau levels on nitrogen-doped flat graphite surfaces without external magnetic fields

PubMed Central

Kondo, Takahiro; Guo, Donghui; Shikano, Taishi; Suzuki, Tetsuya; Sakurai, Masataka; Okada, Susumu; Nakamura, Junji

2015-01-01

Under perpendicular external magnetic fields, two-dimensional carriers exhibit Landau levels (LLs). However, it has recently been reported that LLs have been observed on graphene and graphite surfaces without external magnetic fields being applied. These anomalous LLs have been ascribed primarily to a strain of graphene sheets, leading to in-plane hopping modulation of electrons. Here, we report the observation of the LLs of massive Dirac fermions on atomically flat areas of a nitrogen-doped graphite surface in the absence of external magnetic fields. The corresponding magnetic fields were estimated to be as much as approximately 100 T. The generation of the LLs at the area with negligible strain can be explained by inequivalent hopping of π electrons that takes place at the perimeter of high-potential domains surrounded by positively charged substituted graphitic-nitrogen atoms. PMID:26549618

Constraints on T-Odd, P-Even Interactions from Electric Dipole Moments

DOE Office of Scientific and Technical Information (OSTI.GOV)

A. Kurylov; G. C. McLaughlin; M.J. Ramsey-Musolf

2001-03-01

We construct the relationship between nonrenormalizable,effective, time-reversal violating (TV) parity-conserving (PC) interactions of quarks and gauge bosons and various low-energy TVPC and TV parity-violating (PV) observables. Using effective field theory methods, we delineate the scenarios under which experimental limits on permanent electric dipole moments (EDM's) of the electron, neutron, and neutral atoms as well as limits on TVPC observables provide the most stringent bounds on new TVPC interactions. Under scenarios in which parity invariance is restored at short distances, the one-loop EDM of elementary fermions generate the most severe constraints. The limits derived from the atomic EDM of {sup 199}Hgmore » are considerably weaker. When parity symmetry remains broken at short distances, direct TVPC search limits provide the least ambiguous bounds. The direct limits follow from TVPC interactions between two quarks.« less

Synthetic Landau Levels and Spinor Vortex Matter on a Haldane Spherical Surface with a Magnetic Monopole.

PubMed

Zhou, Xiang-Fa; Wu, Congjun; Guo, Guang-Can; Wang, Ruquan; Pu, Han; Zhou, Zheng-Wei

2018-03-30

We present a flexible scheme to realize exact flat Landau levels on curved spherical geometry in a system of spinful cold atoms. This is achieved by applying the Floquet engineering of a magnetic quadrupole field to create a synthetic monopole field in real space. The system can be exactly mapped to the electron-monopole system on a sphere, thus realizing Haldane's spherical geometry for fractional quantum Hall physics. This method works for either bosons or fermions. We investigate the ground-state vortex pattern for an s-wave interacting atomic condensate by mapping this system to the classical Thompson's problem. The distortion and stability of the vortex pattern are further studied in the presence of dipolar interaction. Our scheme is compatible with the current experimental setup, and may serve as a promising route of investigating quantum Hall physics and exotic spinor vortex matter on curved space.

Emergent Weyl excitations in systems of polar particles.

PubMed

Syzranov, Sergey V; Wall, Michael L; Zhu, Bihui; Gurarie, Victor; Rey, Ana Maria

2016-12-12

Weyl fermions are massless chiral particles first predicted in 1929 and once thought to describe neutrinos. Although never observed as elementary particles, quasiparticles with Weyl dispersion have recently been experimentally discovered in solid-state systems causing a furore in the research community. Systems with Weyl excitations can display a plethora of fascinating phenomena and offer great potential for improved quantum technologies. Here, we show that Weyl excitations generically exist in three-dimensional systems of dipolar particles with weakly broken time-reversal symmetry (by for example a magnetic field). They emerge as a result of dipolar-interaction-induced transfer of angular momentum between the J=0 and J=1 internal particle levels. We also discuss momentum-resolved Ramsey spectroscopy methods for observing Weyl quasiparticles in cold alkaline-earth-atom systems. Our results provide a pathway for a feasible experimental realization of Weyl quasiparticles and related phenomena in clean and controllable atomic systems.

Synthetic Landau Levels and Spinor Vortex Matter on a Haldane Spherical Surface with a Magnetic Monopole

NASA Astrophysics Data System (ADS)

Zhou, Xiang-Fa; Wu, Congjun; Guo, Guang-Can; Wang, Ruquan; Pu, Han; Zhou, Zheng-Wei

2018-03-01

We present a flexible scheme to realize exact flat Landau levels on curved spherical geometry in a system of spinful cold atoms. This is achieved by applying the Floquet engineering of a magnetic quadrupole field to create a synthetic monopole field in real space. The system can be exactly mapped to the electron-monopole system on a sphere, thus realizing Haldane's spherical geometry for fractional quantum Hall physics. This method works for either bosons or fermions. We investigate the ground-state vortex pattern for an s -wave interacting atomic condensate by mapping this system to the classical Thompson's problem. The distortion and stability of the vortex pattern are further studied in the presence of dipolar interaction. Our scheme is compatible with the current experimental setup, and may serve as a promising route of investigating quantum Hall physics and exotic spinor vortex matter on curved space.

Realizing Haldane model in Fe-based honeycomb ferromagnetic insulators

NASA Astrophysics Data System (ADS)

Kim, Heung-Sik; Kee, Hae-Young

2017-12-01

The topological Haldane model on a honeycomb lattice is a prototype of systems hosting topological phases of matter without external fields. It is the simplest model exhibiting the quantum Hall effect without Landau levels, which motivated theoretical and experimental explorations of topological insulators and superconductors. Despite its simplicity, its realization in condensed matter systems has been elusive due to a seemingly difficult condition of spinless fermions with sublattice-dependent magnetic flux terms. While there have been theoretical proposals including elaborate atomic-scale engineering, identifying candidate topological Haldane model materials has not been successful, and the first experimental realization was recently made in ultracold atoms. Here, we suggest that a series of Fe-based honeycomb ferromagnetic insulators, AFe2(PO4)2 (A=Ba, Cs, K, La) possess Chern bands described by the topological Haldane model. How to detect the quantum anomalous Hall effect is also discussed.

Weyl solitons in three-dimensional optical lattices

NASA Astrophysics Data System (ADS)

Shang, Ce; Zheng, Yuanlin; Malomed, Boris A.

2018-04-01

Weyl fermions are massless chiral quasiparticles existing in materials known as Weyl semimetals. Topological surface states, associated with the unusual electronic structure in the Weyl semimetals, have been recently demonstrated in linear systems. Ultracold atomic gases, featuring laser-assisted tunneling in three-dimensional optical lattices, can be used for the emulation of Weyl semimetals, including nonlinear effects induced by the collisional nonlinearity of atomic Bose-Einstein condensates. We demonstrate that this setting gives rise to topological states in the form of Weyl solitons at the surface of the underlying optical lattice. These nonlinear modes, being exceptionally robust, bifurcate from linear states for a given quasimomentum. The Weyl solitons may be used to design an efficient control scheme for topologically protected unidirectional propagation of excitations in light-matter-interaction physics. After the recently introduced Majorana and Dirac solitons, the Weyl solitons proposed in this work constitute the third (and the last) member in this family of topological solitons.

Generalized Pauli constraints in small atoms

NASA Astrophysics Data System (ADS)

Schilling, Christian; Altunbulak, Murat; Knecht, Stefan; Lopes, Alexandre; Whitfield, James D.; Christandl, Matthias; Gross, David; Reiher, Markus

2018-05-01

The natural occupation numbers of fermionic systems are subject to nontrivial constraints, which include and extend the original Pauli principle. A recent mathematical breakthrough has clarified their mathematical structure and has opened up the possibility of a systematic analysis. Early investigations have found evidence that these constraints are exactly saturated in several physically relevant systems, e.g., in a certain electronic state of the beryllium atom. It has been suggested that, in such cases, the constraints, rather than the details of the Hamiltonian, dictate the system's qualitative behavior. Here, we revisit this question with state-of-the-art numerical methods for small atoms. We find that the constraints are, in fact, not exactly saturated, but that they lie much closer to the surface defined by the constraints than the geometry of the problem would suggest. While the results seem incompatible with the statement that the generalized Pauli constraints drive the behavior of these systems, they suggest that the qualitatively correct wave-function expansions can in some systems already be obtained on the basis of a limited number of Slater determinants, which is in line with numerical evidence from quantum chemistry.

Synthetic Superconductivity in Single-Layer Crystals

NASA Astrophysics Data System (ADS)

Levitov, Leonid; Borgnia, Dan; Lee, Patrick

2015-03-01

Electronic states in atomically thin 2D crystals are fully exposed and can couple to extrinsic degrees of freedom via long-range Coulomb interactions. Novel many-body effects in such systems can be engineered by embedding them in a polar environment. Superconducting pairing interaction induced in this way can enhance the intrinsic electron-phonon pairing mechanism. We take on this notion, which was around since the 60's (''excitonic superconductivity''), and consider synthetic superconductivity (SSC) induced in 2D crystals by a polar environment. One interesting aspect of this scenario is that Coulomb repulsion acts as superconductivity friend rather than a foe. Such repulsion-to-attraction transmutation allows to access strong-coupling superconductivity regime even when intrinsic pairing interaction is weak. We analyze pairing interaction in 2D crystals placed atop a highly polarizable dielectric with dispersive permittivity ɛ (ω) and predict that by optimizing system parameters a substantial enhancement can be achieved. We also argue that the SSC mechanism can be responsible, at least in part, for 100 K superconductivity recently observed in FeSe monolayers grown on SrTiO3 substrate, with Tc more than 10 times larger than in bulk 3D FeSe crystals, arxiv:1406.3435.

Subsonic and Supersonic Effects in Bose-Einstein Condensate

NASA Technical Reports Server (NTRS)

Zak, Michail

2003-01-01

A paper presents a theoretical investigation of subsonic and supersonic effects in a Bose-Einstein condensate (BEC). The BEC is represented by a time-dependent, nonlinear Schroedinger equation that includes terms for an external confining potential term and a weak interatomic repulsive potential proportional to the number density of atoms. From this model are derived Madelung equations, which relate the quantum phase with the number density, and which are used to represent excitations propagating through the BEC. These equations are shown to be analogous to the classical equations of flow of an inviscid, compressible fluid characterized by a speed of sound (g/Po)1/2, where g is the coefficient of the repulsive potential and Po is the unperturbed mass density of the BEC. The equations are used to study the effects of a region of perturbation moving through the BEC. The excitations created by a perturbation moving at subsonic speed are found to be described by a Laplace equation and to propagate at infinite speed. For a supersonically moving perturbation, the excitations are found to be described by a wave equation and to propagate at finite speed inside a Mach cone.

Solvation of Esters and Ketones in Supercritical CO2.

PubMed

Kajiya, Daisuke; Imanishi, Masayoshi; Saitow, Ken-ichi

2016-02-04

Vibrational Raman spectra for the C═O stretching modes of three esters with different functional groups (methyl, a single phenyl, and two phenyl groups) were measured in supercritical carbon dioxide (scCO2). The results were compared with Raman spectra for three ketones involving the same functional groups, measured at the same thermodynamic states in scCO2. The peak frequencies of the Raman spectra of these six solute molecules were analyzed by decomposition into the attractive and repulsive energy components, based on the perturbed hard-sphere theory. For all solute molecules, the attractive energy is greater than the repulsive energy. In particular, a significant difference in the attractive energies of the ester-CO2 and ketone-CO2 systems was observed when the methyl group is attached to the ester or ketone. This difference was significantly reduced in the solute systems with a single phenyl group and was completely absent in those with two phenyl groups. The optimized structures among the solutes and CO2 molecules based on quantum chemical calculations indicate that greater attractive energy is obtained for a system where the oxygen atom of the ester is solvated by CO2 molecules.

Direct observation of growth and collapse of a Bose-Einstein condensate with attractive interactions

NASA Astrophysics Data System (ADS)

Gerton, Jordan M.; Strekalov, Dmitry; Prodan, Ionut; Hulet, Randall G.

2000-12-01

Quantum theory predicts that Bose-Einstein condensation of a spatially homogeneous gas with attractive interactions is precluded by a conventional phase transition into either a liquid or solid. When confined to a trap, however, such a condensate can form, provided that its occupation number does not exceed a limiting value. The stability limit is determined by a balance between the self-attractive forces and a repulsion that arises from position-momentum uncertainty under conditions of spatial confinement. Near the stability limit, self-attraction can overwhelm the repulsion, causing the condensate to collapse. Growth of the condensate is therefore punctuated by intermittent collapses that are triggered by either macroscopic quantum tunnelling or thermal fluctuation. Previous observations of growth and collapse dynamics have been hampered by the stochastic nature of these mechanisms. Here we report direct observations of the growth and subsequent collapse of a 7Li condensate with attractive interactions, using phase-contrast imaging. The success of the measurement lies in our ability to reduce the stochasticity in the dynamics by controlling the initial number of condensate atoms using a two-photon transition to a diatomic molecular state.

Rainbows in rotationally inelastic scattering: a comparative study of different model potential surfaces and dynamical approximations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schinke, R.; Korsch, H.J.; Poppe, D.

1982-12-15

Rainbow structures in rotationally elastic and inelastic differential cross sections in atom--diatom collisions are investigated by comparison of three model potential energy surfaces labeled I, II, and III which are represented by V(R,..gamma..) = V/sub 0/(R)+V/sub 2/(R)P/sub 2/(cos ..gamma..). The cross sections are calculated within the quantal infinite-order-sudden (IOS) approximation. The anisotropic part V/sub 2/ is the same for all potentials and purely repulsive. The isotropic part V/sub 0/ for potential I is also repulsive and the differential cross sections show the well-studied rotational rainbow structures. Structural changes occur for collisions in potential II and III which have V/sub 0/more » terms being attractive at intermediate and large atom--molecule separations and having well depths of 10% and 25% of the collision energy, respectively. For example, the elastic cross section has no classical rainbow in the case of potential I but three in the case of potential III. The rainbow structures are analyzed within the classical and semiclassical versions of the IOS approximation and interpreted in terms of catastrophe theory. The quantitative comparison of the classical with the quantal IOS cross sections manifests possible quantum effects, i.e., tunneling into nonclassical regions and interference effects due to the superposition of several contributions (up to six in the present study). They can be very prominent and thus we conclude that much caution is needed if experimental data are compared with classical calculations. The accuracy of the IOS approximation is tested by comparison of classical IOS cross sections with cross sections obtained from exact classical trajectory calculations. The agreement is generally good with the exemption of the rainbow region and small angle, rotationally elastic scattering.« less

First-principles analysis of structural and opto-electronic properties of indium tin oxide

NASA Astrophysics Data System (ADS)

Tripathi, Madhvendra Nath; Shida, Kazuhito; Sahara, Ryoji; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

2012-05-01

Density functional theory (DFT) and DFT + U (DFT with on-site Coulomb repulsion corrections) calculations have been carried out to study the structural and opto-electronic properties of indium tin oxide (ITO) for both the oxidized and reduced environment conditions. Some of the results obtained by DFT calculations differ from the experimental observations, such as uncertain indication for the site preference of tin atom to replace indium atom at b-site or d-site, underestimation of local inward relaxation in the first oxygen polyhedra around tin atom, and also the improper estimation of electronic density of states and hence resulting in an inappropriate optical spectra of ITO. These discrepancies of theoretical outcomes with experimental observations in ITO arise mainly due to the underestimation of the cationic 4d levels within standard DFT calculations. Henceforth, the inclusion of on-site corrections within DFT + U framework significantly modifies the theoretical results in better agreement to the experimental observations. Within this framework, our calculations show that the indium b-site is preferential site over d-site for tin atom substitution in indium oxide under both the oxidized and reduced conditions. Moreover, the calculated average inward relaxation value of 0.16 Å around tin atom is in good agreement with the experimental value of 0.18 Å. Furthermore, DFT + U significantly modify the electronic structure and consequently induce modifications in the calculated optical spectra of ITO.

Effect of charge and composition on the structural fluxionality and stability of nine atom tin-bismuth Zintl analogues.

PubMed

Gupta, Ujjwal; Reber, Arthur C; Clayborne, Penee A; Melko, Joshua J; Khanna, Shiv N; Castleman, A W

2008-12-01

Synergistic studies of bismuth doped tin clusters combining photoelectron spectra with first principles theoretical investigations establish that highly charged Zintl ions, observed in the condensed phase, can be stabilized as isolated gas phase clusters through atomic substitution that preserves the overall electron count but reduces the net charge and thereby avoids instability because of coulomb repulsion. Mass spectrometry studies reveal that Sn(8)Bi(-), Sn(7)Bi(2)(-), and Sn(6)Bi(3)(-) exhibit higher abundances than neighboring species, and photoelectron spectroscopy show that all of these heteroatomic gas phase Zintl analogues (GPZAs) have high adiabatic electron detachment energies. Sn(6)Bi(3)(-) is found to be a particularly stable cluster, having a large highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap. Theoretical calculations demonstrate that the Sn(6)Bi(3)(-) cluster is isoelectronic with the well know Sn(9)(-4) Zintl ion; however, the fluxionality reported for Sn(9)(-4) is suppressed by substituting Sn atoms with Bi atoms. Thus, while the electronic stability of the clusters is dominated by electron count, the size and position of the atoms affects the dynamics of the cluster as well. Substitution with Bi enlarges the cage compared with Sn(9)(-4) making it favorable for endohedral doping, findings which suggest that these cages may find use for building blocks of cluster assembled materials.

Spatial shaping for generating arbitrary optical dipole traps for ultracold degenerate gases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Jeffrey G., E-mail: jglee@umd.edu; Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742; Hill, W. T., E-mail: wth@umd.edu

2014-10-15

We present two spatial-shaping approaches – phase and amplitude – for creating two-dimensional optical dipole potentials for ultracold neutral atoms. When combined with an attractive or repulsive Gaussian sheet formed by an astigmatically focused beam, atoms are trapped in three dimensions resulting in planar confinement with an arbitrary network of potentials – a free-space atom chip. The first approach utilizes an adaptation of the generalized phase-contrast technique to convert a phase structure embedded in a beam after traversing a phase mask, to an identical intensity profile in the image plane. Phase masks, and a requisite phase-contrast filter, can be chemicallymore » etched into optical material (e.g., fused silica) or implemented with spatial light modulators; etching provides the highest quality while spatial light modulators enable prototyping and realtime structure modification. This approach was demonstrated on an ensemble of thermal atoms. Amplitude shaping is possible when the potential structure is made as an opaque mask in the path of a dipole trap beam, followed by imaging the shadow onto the plane of the atoms. While much more lossy, this very simple and inexpensive approach can produce dipole potentials suitable for containing degenerate gases. High-quality amplitude masks can be produced with standard photolithography techniques. Amplitude shaping was demonstrated on a Bose-Einstein condensate.« less

Complementary roles of benzylpiperazine and iodine 'vapor' in the strong enhancement of orange photoluminescence from CuI(1 1 1) thin film.

PubMed

Rawal, Takat B; Turkowski, Volodymyr; Rahman, Talat S

2014-05-07

We have employed density functional theory, corrected by the on-site electron-electron repulsion energy U, to clarify the mechanism behind the enhanced orange photoluminescence (PL) of a CuI(1 1 1) thin film conjugated with a benzylpiperazine (BZP) molecule in the presence of an iodine 'vapor' atom. Our results demonstrated that the adsorbed molecule and the 'vapor' atom play complementary roles in producing the PL. The latter, in attaching to the film surface, creates a hole-trapping surface state located ~0.25 eV above the valence band-edge of the film, in good agreement with ~0.2 eV reported in experiments. Upon photo-excitation of the BZP/CuI(1 1 1) system in the presence of surface iodine 'vapor' atoms, excited electrons are transferred into the conduction band of CuI, and holes are trapped by the 'vapor' atoms. These holes, in turn, quickly relax into the HOMO state of the BZP molecule, owing to the fact that the molecule adsorbs on the film surface in the immediate vicinity of a 'vapor' atom. Relaxed holes subsequently recombine with excited electrons in the conduction band of the CuI film, thereby producing a luminescence peak at ~2.1 eV, in qualitative agreement with experimental findings.

Factors driving stable growth of He clusters in W: first-principles study

NASA Astrophysics Data System (ADS)

Feng, Y. J.; Xin, T. Y.; Xu, Q.; Wang, Y. X.

2018-07-01

The evolution of helium (He) bubbles is responsible for the surface morphology variation and subsequent degradation of the properties of plasma-facing materials (PFMs) in nuclear fusion reactors. These severe problems unquestionably trace back to the behavior of He in PFMs, which is closely associated with the interaction between He and the matrix. In this paper, we decomposed the binding energy of the He cluster into three parts, those from W–W, W–He, and He–He interactions, using density functional theory. As a result, we clearly identified the main factors that determine a steplike decrease in the binding energy with increasing number of He atoms, which explains the process of self-trapping and athermal vacancy generation during He cluster growth in the PFM tungsten. The three interactions were found to synergetically shape the features of the steplike decrease in the binding energy. Fairly strong He–He repulsive forces at a short distance, which stem from antibonding states between He atoms, need to be released when additional He atoms are continuously bonded to the He cluster. This causes the steplike feature in the binding energy. The bonding states between W and He atoms in principle facilitate the decreasing trend of the binding energy. The decrease in binding energy with increasing number of He atoms implies that He clusters can grow stably.

Collision of impurities with Bose–Einstein condensates

NASA Astrophysics Data System (ADS)

Lingua, F.; Lepori, L.; Minardi, F.; Penna, V.; Salasnich, L.

2018-04-01

Quantum dynamics of impurities in a bath of bosons is a long-standing problem in solid-state, plasma, and atomic physics. Recent experimental and theoretical investigations with ultracold atoms have focused on this problem, studying atomic impurities immersed in an atomic Bose–Einstein condensate (BEC) and for various relative coupling strengths tuned by the Fano‑Feshbach resonance technique. Here, we report extensive numerical simulations on a closely related problem: the collision between a bosonic impurity consisting of a few 41K atoms and a BEC of 87Rb atoms in a quasi one-dimensional configuration and under a weak harmonic axial confinement. For small values of the inter-species interaction strength (regardless of its sign), we find that the impurity, which starts from outside the BEC, simply causes the BEC cloud to oscillate back and forth, but the frequency of oscillation depends on the interaction strength. For intermediate couplings, after a few cycles of oscillation the impurity is captured by the BEC, and strongly changes its amplitude of oscillation. In the strong interaction regime, if the inter-species interaction is attractive, a local maximum (bright soliton) in the BEC density occurs where the impurity is trapped; if, instead, the inter-species interaction is repulsive, the impurity is not able to enter the BEC cloud and the reflection coefficient is close to one. However, if the initial displacement of the impurity is increased, the impurity is able to penetrate the cloud, leading to the appearance of a moving hole (dark soliton) in the BEC.

Binary collision approximations for the memory function for density fluctuations in equilibrium atomic liquids

NASA Astrophysics Data System (ADS)

Noah, Joyce E.

Time correlation functions of density fluctuations of liquids at equilibrium can be used to relate the microscopic dynamics of a liquid to its macroscopic transport properties. Time correlation functions are especially useful since they can be generated in a variety of ways, from scattering experiments to computer simulation to analytic theory. The kinetic theory of fluctuations in equilibrium liquids is an analytic theory for calculating correlation functions using memory functions. In this work, we use a diagrammatic formulation of the kinetic theory to develop a series of binary collision approximations for the collisional part of the memory function. We define binary collisions as collisions between two distinct density fluctuations whose identities are fixed during the duration of a collsion. R approximations are for the short time part of the memory function, and build upon the work of Ranganathan and Andersen. These approximations have purely repulsive interactions between the fluctuations. The second type of approximation, RA approximations, is for the longer time part of the memory function, where the density fluctuations now interact via repulsive and attractive forces. Although RA approximations are a natural extension of R approximations, they permit two density fluctuations to become trapped in the wells of the interaction potential, leading to long-lived oscillatory behavior, which is unphysical. Therefore we consider S approximations which describe binary particles which experience the random effect of the surroundings while interacting via repulsive or repulsive and attractive interactions. For each of these approximations for the memory function we numerically solve the kinetic equation to generate correlation functions. These results are compared to molecular dynamics results for the correlation functions. Comparing the successes and failures of the different approximations, we conclude that R approximations give more accurate intermediate and long time results while RA and S approximations do particularly well at predicting the short time behavior. Lastly, we also develop a series of non-graphically derived approximations and use an optimization procedure to determine the underlying memory function from the simulation data. These approaches provide valuable information about the memory function that will be used in the development of future kinetic theories.

Abnormal specific heat enhancement and non-Fermi-liquid behavior in the heavy-fermion system U2Cu17 -xGax (5 ≤x ≤8 )

NASA Astrophysics Data System (ADS)

Svanidze, E.; Amon, A.; Prots, Yu.; Leithe-Jasper, A.; Grin, Yu.

2018-03-01

In the antiferromagnetic heavy-fermion compound U2Zn17 , the Sommerfeld coefficient γ can be enhanced if all Zn atoms are replaced by a combination of Cu and Al or Cu and Ga. In the former ternary phase, glassy behavior was observed, while for the latter, conflicting ground-state reports suggest material quality issues. In this work, we investigate the U2Cu17 -xGax substitutional series for 4.5 ≤x ≤9.5 . In the homogeneity range of the phase with the Th2Zn17 -type of crystal structure, all samples exhibit glassy behavior with 0.6 K ≤Tf≤1.8 K . The value of the electronic specific heat coefficient γ in this system exceeds 900 mJ/molUK2. Such a drastic effective-mass enhancement can possibly be attributed to the effects of structural disorder, since the role of electron concentration and lattice compression is likely minimal. Crystallographic disorder is also responsible for the emergence of non-Fermi-liquid behavior in these spin-glass materials, as evidenced by logarithmic divergence of magnetic susceptibility, specific heat, and electrical resistivity.

Engineering frequency-dependent superfluidity in Bose-Fermi mixtures

NASA Astrophysics Data System (ADS)

Arzamasovs, Maksims; Liu, Bo

2018-04-01

Unconventional superconductivity and superfluidity are among the most exciting and fascinating quantum phenomena in condensed-matter physics. Usually such states are characterized by nontrivial spin or spatial symmetry of the pairing order parameter, such as "spin triplet" or "p wave." However, besides spin and spatial dependence the order parameter may have unconventional frequency dependence which is also permitted by Fermi-Dirac statistics. Odd-frequency fermionic pairing is an exciting paradigm when discussing exotic superfluidity or superconductivity and is yet to be realized in experiments. In this paper we propose a symmetry-based method of controlling frequency dependence of the pairing order parameter via manipulating the inversion symmetry of the system. First, a toy model is introduced to illustrate that frequency dependence of the order parameter can be achieved through our proposed approach. Second, by taking advantage of recent rapid developments in producing spin-orbit-coupled dispersions in ultracold gases, we propose a Bose-Fermi mixture to realize such frequency-dependent superfluid. The key idea is introducing the frequency-dependent attraction between fermions mediated by Bogoliubov phonons with asymmetric dispersion. Our proposal should pave an alternative way for exploring frequency-dependent superfluids with cold atoms.

Hybridization with a twist: Hidden (hastatic) order in URu2Si2

NASA Astrophysics Data System (ADS)

Flint, Rebecca

The hidden order developing below 17.5K in the heavy fermion material URu2Si2 has eluded identification for over thirty years. A number of recent experiments have shed new light on the nature of this phase. In particular, de Haas-van Alphen measurements indicate nearly perfectly Ising quasiparticles deep in the hidden order phase, and recent nonlinear susceptibility measurements show that this strong Ising anisotropy persists up to and above the hidden order transition itself. Along with other features, this Ising anisotropy implies that the conduction electrons hybridize with a local Ising moment - a 5f2 state of the uranium atom with integer spin. As the hybridization mixes states of integer and half-integer spin, it is itself a spinor and this ``hastatic'' (hasta: [Latin] spear) order parameter therefore breaks both time-reversal and double time-reversal symmetries. A microscopic theory of hastatic order naturally unites a number of disparate experimental results from the large entropy of condensation to the spin rotational symmetry breaking seen in torque magnetometry, and provides a number of experimental predictions. Moreover, this new spinorial order parameter provides a window into a number of new heavy fermion phases.

Determination of contact maps in proteins: A combination of structural and chemical approaches

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wołek, Karol; Cieplak, Marek, E-mail: mc@ifpan.edu.pl; Gómez-Sicilia, Àngel

2015-12-28

Contact map selection is a crucial step in structure-based molecular dynamics modelling of proteins. The map can be determined in many different ways. We focus on the methods in which residues are represented as clusters of effective spheres. One contact map, denoted as overlap (OV), is based on the overlap of such spheres. Another contact map, named Contacts of Structural Units (CSU), involves the geometry in a different way and, in addition, brings chemical considerations into account. We develop a variant of the CSU approach in which we also incorporate Coulombic effects such as formation of the ionic bridges andmore » destabilization of possible links through repulsion. In this way, the most essential and well defined contacts are identified. The resulting residue-residue contact map, dubbed repulsive CSU (rCSU), is more sound in its physico-chemical justification than CSU. It also provides a clear prescription for validity of an inter-residual contact: the number of attractive atomic contacts should be larger than the number of repulsive ones — a feature that is not present in CSU. However, both of these maps do not correlate well with the experimental data on protein stretching. Thus, we propose to use rCSU together with the OV map. We find that the combined map, denoted as OV+rCSU, performs better than OV. In most situations, OV and OV+rCSU yield comparable folding properties but for some proteins rCSU provides contacts which improve folding in a substantial way. We discuss the likely residue-specificity of the rCSU contacts. Finally, we make comparisons to the recently proposed shadow contact map, which is derived from different principles.« less

Charged fermions below 100 GeV

NASA Astrophysics Data System (ADS)

Egana-Ugrinovic, Daniel; Low, Matthew; Ruderman, Joshua T.

2018-05-01

How light can a fermion be if it has unit electric charge? We revisit the lore that LEP robustly excludes charged fermions lighter than about 100 GeV. We review LEP chargino searches, and find them to exclude charged fermions lighter than 90 GeV, assuming a higgsino-like cross section. However, if the charged fermion couples to a new scalar, destructive interference among production channels can lower the LEP cross section by a factor of 3. In this case, we find that charged fermions as light as 75 GeV can evade LEP bounds, while remaining consistent with constraints from the LHC. As the LHC collects more data, charged fermions in the 75-100 GeV mass range serve as a target for future monojet and disappearing track searches.

Lithium atoms on helium nanodroplets: Rydberg series and ionization dynamics

NASA Astrophysics Data System (ADS)

Lackner, Florian; Krois, Günter; Ernst, Wolfgang E.

2017-11-01

The electronic excitation spectrum of lithium atoms residing on the surface of helium nanodroplets is presented and analyzed employing a Rydberg-Ritz approach. Utilizing resonant two-photon ionization spectroscopy, two different Rydberg series have been identified: one assigned to the nS(Σ) series and the other with predominantly nP(Π) character. For high Rydberg states, which have been resolved up to n = 13, the surrounding helium effectively screens the valence electron from the Li ion core, as indicated by the apparent red-shift of Li transitions and lowered quantum defects on the droplet with respect to their free atom counterparts. For low n states, the screening effect is weakened and the prevailing repulsive interaction gives rise to strongly broadened and blue-shifted transitions. The red-shifts originate from the polarization of nearby He atoms by the positive Li ion core. As a consequence of this effect, the ionization threshold is lowered by 116 ± 10 cm-1 for Li on helium droplets with a radius of about 40 Å. Upon single-photon ionization, heavy complexes corresponding to Li ions attached to intact helium droplets are detected. We conclude that ionization close to the on-droplet ionization threshold triggers a dynamic process in which the Li ion core undergoes a transition from a surface site into the droplet.

On the emergence of molecular structure from atomic shape in the 1/r2 harmonium model.

PubMed

Müller-Herold, Ulrich

2006-01-07

The formal similarity of the three-body Hamiltonians for helium and the hydrogen molecule ion is used to demonstrate the unfolding of a rotating dumbbell-like proton distribution from a (1s)2-type electron distribution by smooth variation of the particles' masses in the 1/r2 harmonium model. The 1/r2 harmonium is an exactly solvable modification of the harmonium model (also known as Hooke's law atom) where the attraction between different particles is harmonic and the repulsion between the two equal particles is given by a 1/r2 potential. The dumbbell-like molecular structure appears as an expression of increasing spatial correlation due to increasing mass. It gradually appears in the one-density distribution of the two equal particles if their mass exceeds a critical value depending on the mass of the third particle. For large mass of the equal particles, their one-density distribution approaches an asymptotic form derived from the Born-Oppenheimer treatment of H2+ in the 1/r2 harmonium model. Below the critical value, the one density is a spherical, Gaussian-type atomic density distribution with a maximum at the center of mass. The topological transition at the critical value separates molecular structure and atomic shape as two qualitatively different manifestations of spatial structure.

Gay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent

PubMed Central

Wu, Johnny; Zhen, Xia; Shen, Hujun; Li, Guohui; Ren, Pengyu

2011-01-01

A general, transferable coarse-grain (CG) framework based on the Gay-Berne potential and electrostatic point multipole expansion is presented for polypeptide simulations. The solvent effect is described by the Generalized Kirkwood theory. The CG model is calibrated using the results of all-atom simulations of model compounds in solution. Instead of matching the overall effective forces produced by atomic models, the fundamental intermolecular forces such as electrostatic, repulsion-dispersion, and solvation are represented explicitly at a CG level. We demonstrate that the CG alanine dipeptide model is able to reproduce quantitatively the conformational energy of all-atom force fields in both gas and solution phases, including the electrostatic and solvation components. Replica exchange molecular dynamics and microsecond dynamic simulations of polyalanine of 5 and 12 residues reveal that the CG polyalanines fold into “alpha helix” and “beta sheet” structures. The 5-residue polyalanine displays a substantial increase in the “beta strand” fraction relative to the 12-residue polyalanine. The detailed conformational distribution is compared with those reported from recent all-atom simulations and experiments. The results suggest that the new coarse-graining approach presented in this study has the potential to offer both accuracy and efficiency for biomolecular modeling. PMID:22029338

Review of 72.5kV double-break vacuum circuit breaker based on rapid repulsion actuator

NASA Astrophysics Data System (ADS)

Zhuofan, Tang; Lijun, Qin

2017-07-01

72.5kV double-break vacuum circuit breakers based on rapid repulsion actuator remain blank in China. Based on the theoretical analysis and experimental results from researchers, the design of 72.5kV double-break vacuum circuit breakers based on rapid repulsion actuator was presented. It takes the form of double-break, using two standard 40.5kV vacuum interrupter in series at the bottom, which adopt a permanent magnetic repulsion actuator. The permanent magnetic repulsion actuator consists of rapid repulsion actuator and magnetic retentivity actuator. On the basis above, we produced the prototype, and the superiority of the design was verified through the experiments.

Axelrod models of social influence with cultural repulsion

NASA Astrophysics Data System (ADS)

Radillo-Díaz, Alejandro; Pérez, Luis A.; Del Castillo-Mussot, Marcelo

2009-12-01

Since both attractive and repulsive effects among agents are important in social systems, we present simulations of two models based on Axelrod’s homogenization mechanism that includes repulsion. These models are the repulsive model, where all individuals can repel, and the partially repulsive model where only a fraction of repelling agents are considered. In these two models, attractive dynamics is implemented for agents with the ability to repel each other only if the number of features shared by them is greater than a threshold parameter. Otherwise, repelling dynamics is used. In the repulsive model, the transition from a monocultural state to a fragmented one often occurs abruptly from one cultural-variability value to the next one and a second transition emerges. For the partially repulsive model, there are also two different transitions present: the initial one being as abrupt as the one found for the repulsive model, whereas the second one follows a less abrupt behavior and resembles that of the original Axelrod model. However, the second transition for this model occurrs from a partially fragmented state and not from a monocultural one.

Ghost free systems with coexisting bosons and fermions

NASA Astrophysics Data System (ADS)

Kimura, Rampei; Sakakihara, Yuki; Yamaguchi, Masahide

2017-08-01

We study the coexistence system of both bosonic and fermionic degrees of freedom. Even if a Lagrangian does not include higher derivatives, fermionic ghosts exist. For a Lagrangian with up to first derivatives, we find the fermionic ghost free condition in Hamiltonian analysis, which is found to be the same as requiring that the equations of motion of fermions be first order in Lagrangian formulation. When fermionic degrees of freedom are present, the uniqueness of time evolution is not guaranteed a priori because of the Grassmann property. We confirm that the additional condition, which is introduced to close Hamiltonian analysis, also ensures the uniqueness of the time evolution of the system.

Thermodynamics and structural transition of binary atomic Bose-Fermi mixtures in box or harmonic potentials: A path-integral study

NASA Astrophysics Data System (ADS)

Kim, Tom; Chien, Chih-Chun

2018-03-01

Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin statistics. The binary atomic mixtures can exhibit a structural transition from a mixture into phase separation as the boson-fermion interaction increases. By using a path-integral formalism to evaluate the grand partition function and the thermodynamic grand potential, we obtain the effective potential of binary Bose-Fermi mixtures. Thermodynamic quantities in a broad range of temperatures and interactions are also derived. The structural transition can be identified as a loop of the effective potential curve, and the volume fraction of phase separation can be determined by the lever rule. For 6Li-7Li and 6Li-41K mixtures, we present the phase diagrams of the mixtures in a box potential at zero and finite temperatures. Due to the flexible densities of atomic gases, the construction of phase separation is more complicated when compared to conventional liquid or solid mixtures where the individual densities are fixed. For harmonically trapped mixtures, we use the local density approximation to map out the finite-temperature density profiles and present typical trap structures, including the mixture, partially separated phases, and fully separated phases.

Discrete symmetries and the propagator approach to coupled fermions in Quantum Field Theory. Generalities: The case of a single fermion-antifermion pair

NASA Astrophysics Data System (ADS)

Duret, Q.; Machet, B.

2010-10-01

Starting from Wigner's symmetry representation theorem, we give a general account of discrete symmetries (parity P, charge conjugation C, time-reversal T), focusing on fermions in Quantum Field Theory. We provide the rules of transformation of Weyl spinors, both at the classical level (grassmanian wave functions) and quantum level (operators). Making use of Wightman's definition of invariance, we outline ambiguities linked to the notion of classical fermionic Lagrangian. We then present the general constraints cast by these transformations and their products on the propagator of the simplest among coupled fermionic system, the one made with one fermion and its antifermion. Last, we put in correspondence the propagation of C eigenstates (Majorana fermions) and the criteria cast on their propagator by C and CP invariance.

Why CO bonds side-on at low coverage and both side-on and upright at high coverage on the Cr(110) surface

NASA Technical Reports Server (NTRS)

Mehandru, S. P.; Anderson, A. B.

1985-01-01

An atom superposition and electron delocalization molecular orbital study of CO adsorption on the Cr(110) surface shows a high coordinate lying down orientation is favored. This is a result of the large number of empty d-band energy levels in chromium, which allows the antibonding counterparts to sigma and pi donation bonds to the surface to be empty. When lying down, backbonding to CO pi sup * orbitals is enhanced. Repulsive interactions cause additional CO to stand upright at 1/4 monolyer coverage. The results confirm the recent experimental study of Shinn and Madey.

Solvent induced temperature dependencies of NMR parameters of hydrogen bonded anionic clusters

NASA Astrophysics Data System (ADS)

Golubev, Nikolai S.; Shenderovich, Ilja G.; Tolstoy, Peter M.; Shchepkin, Dmitry N.

2004-07-01

The solvent induced temperature dependence of NMR parameters (proton and fluorine chemical shifts, the two-bond scalar spin coupling constant across the hydrogen bridge, 2hJFF) for dihydrogen trifluoride anion, (FH) 2F -, in a polar aprotic solvent, CDF 3/CDF 2Cl, is reported and discussed. The results are interpreted in terms of a simple electrostatic model, accounting a decrease of electrostatic repulsion of two negatively charged fluorine atoms on placing into a dielectric medium. The conclusion is drawn that polar medium causes some contraction of hydrogen bonds in ionic clusters combined with a decrease of hydrogen bond asymmetry.

Quantum localization and bound-state formation in Bose-Einstein condensates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Franzosi, Roberto; Giampaolo, Salvatore M.; Illuminati, Fabrizio

2010-12-15

We discuss the possibility of exponential quantum localization in systems of ultracold bosonic atoms with repulsive interactions in open optical lattices without disorder. We show that exponential localization occurs in the maximally excited state of the lowest energy band. We establish the conditions under which the presence of the upper energy bands can be neglected, determine the successive stages and the quantum phase boundaries at which localization occurs, and discuss schemes to detect it experimentally by visibility measurements. The discussed mechanism is a particular type of quantum localization that is intuitively understood in terms of the interplay between nonlinearity andmore » a bounded energy spectrum.« less

Evaluation of synthetic linear motor-molecule actuation energetics

PubMed Central

Brough, Branden; Northrop, Brian H.; Schmidt, Jacob J.; Tseng, Hsian-Rong; Houk, Kendall N.; Stoddart, J. Fraser; Ho, Chih-Ming

2006-01-01

By applying atomic force microscope (AFM)-based force spectroscopy together with computational modeling in the form of molecular force-field simulations, we have determined quantitatively the actuation energetics of a synthetic motor-molecule. This multidisciplinary approach was performed on specifically designed, bistable, redox-controllable [2]rotaxanes to probe the steric and electrostatic interactions that dictate their mechanical switching at the single-molecule level. The fusion of experimental force spectroscopy and theoretical computational modeling has revealed that the repulsive electrostatic interaction, which is responsible for the molecular actuation, is as high as 65 kcal·mol−1, a result that is supported by ab initio calculations. PMID:16735470

Beyond triplet: Unconventional superconductivity in a spin-3/2 topological semimetal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Hyunsoo; Wang, Kefeng; Nakajima, Yasuyuki

In all known fermionic super fluids, Cooper pairs are composed of spin-1/2 quasi-particles that pair to form either spin-singlet or spin-triplet bound states. The "spin" of a Bloch electron, however, is xed by the symmetries of the crystal and the atomic orbitals from which it is derived, and in some cases can behave as if it were a spin-3/2 particle. The superconducting state of such a system allows pairing beyond spin-triplet, with higher spin quasi-particles combining to form quintet or even septet pairs. Here, we report evidence of unconventional superconductivity emerging from a spin-3/2 quasiparticle electronic structure in the half-Heuslermore » semimetal YPtBi, a low-carrier density noncentrosymmetric cubic material with a high symmetry that preserves the p-like j = 3/2 manifold in the Bi-based Γ 8 band in the presence of strong spin-orbit coupling. With a striking linear temperature dependence of the London penetration depth, the existence of line nodes in the superconducting order parameter Δ is directly explained by a mixed-parity Cooper pairing model with high total angular momentum, consistent with a high-spin fermionic super fluid state. We propose a k ∙ p model of the j = 3/2 fermions to explain how a dominant J=3 septet pairing state is the simplest solution that naturally produces nodes in the mixed even-odd parity gap. Together with the underlying topologically non-trivial band structure, the unconventional pairing in this system represents a truly novel form of super fluidity that has strong potential for leading the development of a new generation of topological superconductors.« less

Beyond triplet: Unconventional superconductivity in a spin-3/2 topological semimetal

DOE PAGES

Kim, Hyunsoo; Wang, Kefeng; Nakajima, Yasuyuki; ...

2018-04-06

In all known fermionic super fluids, Cooper pairs are composed of spin-1/2 quasi-particles that pair to form either spin-singlet or spin-triplet bound states. The "spin" of a Bloch electron, however, is xed by the symmetries of the crystal and the atomic orbitals from which it is derived, and in some cases can behave as if it were a spin-3/2 particle. The superconducting state of such a system allows pairing beyond spin-triplet, with higher spin quasi-particles combining to form quintet or even septet pairs. Here, we report evidence of unconventional superconductivity emerging from a spin-3/2 quasiparticle electronic structure in the half-Heuslermore » semimetal YPtBi, a low-carrier density noncentrosymmetric cubic material with a high symmetry that preserves the p-like j = 3/2 manifold in the Bi-based Γ 8 band in the presence of strong spin-orbit coupling. With a striking linear temperature dependence of the London penetration depth, the existence of line nodes in the superconducting order parameter Δ is directly explained by a mixed-parity Cooper pairing model with high total angular momentum, consistent with a high-spin fermionic super fluid state. We propose a k ∙ p model of the j = 3/2 fermions to explain how a dominant J=3 septet pairing state is the simplest solution that naturally produces nodes in the mixed even-odd parity gap. Together with the underlying topologically non-trivial band structure, the unconventional pairing in this system represents a truly novel form of super fluidity that has strong potential for leading the development of a new generation of topological superconductors.« less

Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Kai; Fan, Meng; Liu, Yanhui

When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate R{sub c}, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. R{sub c} (or the corresponding critical casting thickness d{sub c}) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small R{sub c} < 10{sup −2} K/s, pure metals and most alloys are typically poor glass-formers with large R{sub c} > 10{sup 10} K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with R{sub c} approachingmore » that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important for designing BMGs with cm or greater casting thickness.« less

Gauge symmetry, chirality and parity effects in four-particle systems: Coulomb's law as a universal function for diatomic molecules.

PubMed

Van Hooydonk, G

2000-11-01

Following recent work in search for a universal function (Van Hooydonk, Eur. J. Inorg. Chem., (1999), 1617), we test four symmetric +/- a(n)Rn potentials for reproducing molecular potential energy curves (PECs). Classical gauge symmetry for 1/R-potentials results in generic left right asymmetric PECs. A pair of symmetric perturbed Coulomb potentials is quantitatively in accordance with observed PECs. For a bond, a four-particle system, charge inversion (a parity effect, atom chirality) is the key to explain this shape generically. A parity adapted Hamiltonian reduces from ten to two terms and to a soluble Bohr-like formula, a Kratzer (1 - Re/R)2 potential. The result is similar to the combined action of spin and wave function symmetry upon the Hamiltonian in Heitler-London theory. Analytical perturbed Coulomb functions varying with (1 - Re/R) scale attractive and repulsive branches of PECs for 13 bonds H2, HF, LiH, KH, AuH, Li2, LiF, KLi, NaCs, Rb2, RbCs, Cs2 and I2 in a single straight line. The 400 turning points for 13 bonds are reproduced with a deviation of 0.007 A at both branches. For 230 points at the repulsive side, the deviation is 0.003 A. The perturbed electrostatic Coulomb law is a universal molecular function. Ab initio zero molecular parameter functions give PECs of acceptable quality, just using atomic ionisation energies. The function can be used as a model potential for inverting levels and gives a first principle's comparison of short- and long-range interactions, important for the study of cold atoms. Wave-packet dynamics, femto-chemistry applied to the crossing of covalent and ionic curves, can provide evidence for this theory. We anticipate this scale/shape invariant scheme applies to smaller scales in nuclear and high-energy particle physics. For larger gravitational scales (Newton 1/R potentials), problems with super-unification are discussed. Reactions between hydrogen and antihydrogen, feasible in the near future, will probably produce normal H2.

Scales of mass generation for quarks, leptons, and majorana neutrinos.

PubMed

Dicus, Duane A; He, Hong-Jian

2005-06-10

We study 2-->n inelastic fermion-(anti)fermion scattering into multiple longitudinal weak gauge bosons and derive universal upper bounds on the scales of fermion mass generation by imposing unitarity of the S matrix. We place new upper limits on the scales of fermion mass generation, independent of the electroweak symmetry breaking scale. Strikingly, we find that the strongest 2-->n limits fall in a narrow range, 3-170 TeV (with n=2-24), depending on the observed fermion masses.

Stochastic quantization and holographic Wilsonian renormalization group of free massive fermion

NASA Astrophysics Data System (ADS)

Moon, Sung Pil

2018-06-01

We examine a suggested relation between stochastic quantization and the holographic Wilsonian renormalization group in the massive fermion case on Euclidean AdS space. The original suggestion about the general relation between the two theories is posted in arXiv:1209.2242. In the previous researches, it is already verified that scalar fields, U(1) gauge fields, and massless fermions are consistent with the relation. In this paper, we examine the relation in the massive fermion case. Contrary to the other case, in the massive fermion case, the action needs particular boundary terms to satisfy boundary conditions. We finally confirm that the proposed suggestion is also valid in the massive fermion case.

Rooting issue for a lattice fermion formulation similar to staggered fermions but without taste mixing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adams, David H.

2008-05-15

To investigate the viability of the 4th root trick for the staggered fermion determinant in a simpler setting, we consider a 2-taste (flavor) lattice fermion formulation with no taste mixing but with exact taste-nonsinglet chiral symmetries analogous to the taste-nonsinglet U(1){sub A} symmetry of staggered fermions. Creutz's objections to the rooting trick apply just as much in this setting. To counter them we show that the formulation has robust would-be zero modes in topologically nontrivial gauge backgrounds, and that these manifest themselves in a viable way in the rooted fermion determinant and also in the disconnected piece of the pseudoscalarmore » meson propagator as required to solve the U(1) problem. Also, our rooted theory is heuristically seen to be in the right universality class for QCD if the same is true for an unrooted mixed fermion action theory.« less

A Clifford algebra approach to chiral symmetry breaking and fermion mass hierarchies

NASA Astrophysics Data System (ADS)

Lu, Wei

2017-09-01

We propose a Clifford algebra approach to chiral symmetry breaking and fermion mass hierarchies in the context of composite Higgs bosons. Standard model fermions are represented by algebraic spinors of six-dimensional binary Clifford algebra, while ternary Clifford algebra-related flavor projection operators control allowable flavor-mixing interactions. There are three composite electroweak Higgs bosons resulted from top quark, tau neutrino, and tau lepton condensations. Each of the three condensations gives rise to masses of four different fermions. The fermion mass hierarchies within these three groups are determined by four-fermion condensations, which break two global chiral symmetries. The four-fermion condensations induce axion-like pseudo-Nambu-Goldstone bosons and can be dark matter candidates. In addition to the 125 GeV Higgs boson observed at the Large Hadron Collider, we anticipate detection of tau neutrino composite Higgs boson via the charm quark decay channel.

Parametrically coupled fermionic oscillators: Correlation functions and phase-space description

NASA Astrophysics Data System (ADS)

Ghosh, Arnab

2015-01-01

A fermionic analog of a parametric amplifier is used to describe the joint quantum state of the two interacting fermionic modes. Based on a two-mode generalization of the time-dependent density operator, time evolution of the fermionic density operator is determined in terms of its two-mode Wigner and P function. It is shown that the equation of motion of the Wigner function corresponds to a fermionic analog of Liouville's equation. The equilibrium density operator for fermionic fields developed by Cahill and Glauber is thus extended to a dynamical context to show that the mathematical structures of both the correlation functions and the weight factors closely resemble their bosonic counterpart. It has been shown that the fermionic correlation functions are marked by a characteristic upper bound due to Fermi statistics, which can be verified in the matter wave counterpart of photon down-conversion experiments.

Lorentz-violating type-II Dirac fermions in transition metal dichalcogenide PtTe2.

PubMed

Yan, Mingzhe; Huang, Huaqing; Zhang, Kenan; Wang, Eryin; Yao, Wei; Deng, Ke; Wan, Guoliang; Zhang, Hongyun; Arita, Masashi; Yang, Haitao; Sun, Zhe; Yao, Hong; Wu, Yang; Fan, Shoushan; Duan, Wenhui; Zhou, Shuyun

2017-08-15

Topological semimetals have recently attracted extensive research interests as host materials to condensed matter physics counterparts of Dirac and Weyl fermions originally proposed in high energy physics. Although Lorentz invariance is required in high energy physics, it is not necessarily obeyed in condensed matter physics, and thus Lorentz-violating type-II Weyl/Dirac fermions could be realized in topological semimetals. The recent realization of type-II Weyl fermions raises the question whether their spin-degenerate counterpart-type-II Dirac fermions-can be experimentally realized too. Here, we report the experimental evidence of type-II Dirac fermions in bulk stoichiometric PtTe 2 single crystal. Angle-resolved photoemission spectroscopy measurements and first-principles calculations reveal a pair of strongly tilted Dirac cones along the Γ-A direction, confirming PtTe 2 as a type-II Dirac semimetal. Our results provide opportunities for investigating novel quantum phenomena (e.g., anisotropic magneto-transport) and topological phase transition.Whether the spin-degenerate counterpart of Lorentz-violating Weyl fermions, the Dirac fermions, can be realized remains as an open question. Here, Yan et al. report experimental evidence of such type-II Dirac fermions in bulk PtTe 2 single crystal with a pair of strongly tilted Dirac cones.

Viscosity of a multichannel one-dimensional Fermi gas

DOE Office of Scientific and Technical Information (OSTI.GOV)

DeGottardi, Wade; Matveev, K. A.

Many one-dimensional systems of experimental interest possess multiple bands arising from shallow confining potentials. In this paper, we study a gas of weakly interacting fermions and show that the bulk viscosity is dramatically altered by the occupation of more than one band. The reasons for this are twofold: a multichannel system is more easily displaced from equilibrium and the associated relaxation processes lead to more rapid equilibration than in the single channel case. We estimate the bulk viscosity in terms of the underlying microscopic interactions. The experimental relevance of this physics is discussed in the context of quantum wires andmore » trapped cold atomic gases.« less

Experimental level densities of atomic nuclei

DOE PAGES

Guttormsen, M.; Aiche, M.; Bello Garrote, F. L.; ...

2015-12-23

It is almost 80 years since Hans Bethe described the level density as a non-interacting gas of protons and neutrons. In all these years, experimental data were interpreted within this picture of a fermionic gas. However, the renewed interest of measuring level density using various techniques calls for a revision of this description. In particular, the wealth of nuclear level densities measured with the Oslo method favors the constant-temperature level density over the Fermi-gas picture. Furthermore, trom the basis of experimental data, we demonstrate that nuclei exhibit a constant-temperature level density behavior for all mass regions and at least upmore » to the neutron threshold.« less

Synchronization of coupled active rotators by common noise

NASA Astrophysics Data System (ADS)

Dolmatova, Anastasiya V.; Goldobin, Denis S.; Pikovsky, Arkady

2017-12-01

We study the effect of common noise on coupled active rotators. While such a noise always facilitates synchrony, coupling may be attractive (synchronizing) or repulsive (desynchronizing). We develop an analytical approach based on a transformation to approximate angle-action variables and averaging over fast rotations. For identical rotators, we describe a transition from full to partial synchrony at a critical value of repulsive coupling. For nonidentical rotators, the most nontrivial effect occurs at moderate repulsive coupling, where a juxtaposition of phase locking with frequency repulsion (anti-entrainment) is observed. We show that the frequency repulsion obeys a nontrivial power law.